 Entering Gaussian System, Link 0=g09
 Input=val_RS_Cis_Neu_CuCl.com
 Output=val_RS_Cis_Neu_CuCl.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-27957.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     27958.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
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 Warning -- This program may not be used in any manner that
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                21-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Wed Jul 21 17:10:24 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 -------------------
 Val_RS_Cis_Neu_CuCl
 -------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                     2.79688  -0.39384   0.87472 
 C                     4.0834    0.46006   0.90008 
 C                     5.34783  -0.37447   1.06757 
 H                     5.27492  -1.03197   1.92884 
 H                     6.1941    0.28668   1.22399 
 H                     5.55261  -0.97913   0.19219 
 C                     4.18128   1.40019  -0.29778 
 H                     3.28932   2.00663  -0.42913 
 H                     4.3497    0.84805  -1.21856 
 H                     5.01764   2.0777   -0.16473 
 C                     2.52607  -1.09088  -0.43651 
 O                     1.45223  -1.02223  -1.00371 
 N                     1.59278   0.38918   1.2148 
 H                     1.36833   0.25194   2.18735 
 H                     1.77643   1.37632   1.10822 
 Cu                    0.00713   0.00916  -0.04914 
 H                    -3.99155   1.16546   1.69995 
 H                    -5.23229  -0.95074   1.99761 
 H                    -5.5364   -1.02364   0.26632 
 C                    -5.3333   -0.35573   1.09472 
 C                    -4.09189   0.49434   0.84981 
 H                    -4.38762   0.71555  -1.28871 
 C                    -4.22764   1.33927  -0.41328 
 H                    -3.35655   1.9614   -0.59953 
 O                    -3.48941  -1.89204  -0.76283 
 C                    -2.78358  -0.32451   0.87509 
 H                    -6.19272   0.29514   1.21921 
 N                    -1.59691   0.5185    1.11814 
 C                    -2.50913  -1.1409   -0.36538 
 O                    -1.43398  -1.12523  -0.9325 
 H                    -3.23215  -2.40301  -1.53549 
 H                    -5.08261   2.00024  -0.32122 
 Cl                   -0.01959   2.0444   -1.38462 
 H                     3.97672   1.06238   1.79948 
 H                     2.89654  -1.18997   1.60661 
 O                     3.50952  -1.79463  -0.90457 
 H                     3.25796  -2.22424  -1.72713 
 H                    -2.84547  -1.04973   1.68127 
 H                    -1.78181   1.47011   0.83416 
 H                    -1.40646   0.55246   2.107 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     40 NQM=       40 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          12           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          12          16          14           1           1          63           1           1           1          12
 AtmWgt=  12.0000000  15.9949146  14.0030740   1.0078250   1.0078250  62.9295992   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           2           1           1           3           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.2233000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   8.0000000   7.0000000   1.0000000   1.0000000  29.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12           1          12           1          16          12           1          14          12          16
 AtmWgt=  12.0000000   1.0078250  12.0000000   1.0078250  15.9949146  12.0000000   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           0           1           2           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   6.0000000   1.0000000   8.0000000   6.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1          35           1           1          16           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  34.9688527   1.0078250   1.0078250  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           3           1           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.8218740   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000  17.0000000   1.0000000   1.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Wed Jul 21 17:10:24 2021, MaxMem=  4294967296 cpu:         4.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5443         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.5095         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.476          calculate D2E/DX2 analytically  !
 ! R4    R(1,35)                 1.086          calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.5242         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.5259         calculate D2E/DX2 analytically  !
 ! R7    R(2,34)                 1.0877         calculate D2E/DX2 analytically  !
 ! R8    R(3,4)                  1.086          calculate D2E/DX2 analytically  !
 ! R9    R(3,5)                  1.0852         calculate D2E/DX2 analytically  !
 ! R10   R(3,6)                  1.0834         calculate D2E/DX2 analytically  !
 ! R11   R(7,8)                  1.0866         calculate D2E/DX2 analytically  !
 ! R12   R(7,9)                  1.0868         calculate D2E/DX2 analytically  !
 ! R13   R(7,10)                 1.0845         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                1.2164         calculate D2E/DX2 analytically  !
 ! R15   R(11,36)                1.2967         calculate D2E/DX2 analytically  !
 ! R16   R(12,16)                2.0158         calculate D2E/DX2 analytically  !
 ! R17   R(13,14)                1.0075         calculate D2E/DX2 analytically  !
 ! R18   R(13,15)                1.0097         calculate D2E/DX2 analytically  !
 ! R19   R(13,16)                2.0631         calculate D2E/DX2 analytically  !
 ! R20   R(16,28)                2.0481         calculate D2E/DX2 analytically  !
 ! R21   R(16,30)                2.0357         calculate D2E/DX2 analytically  !
 ! R22   R(16,33)                2.4344         calculate D2E/DX2 analytically  !
 ! R23   R(17,21)                1.0878         calculate D2E/DX2 analytically  !
 ! R24   R(18,20)                1.086          calculate D2E/DX2 analytically  !
 ! R25   R(19,20)                1.0833         calculate D2E/DX2 analytically  !
 ! R26   R(20,21)                1.5244         calculate D2E/DX2 analytically  !
 ! R27   R(20,27)                1.0852         calculate D2E/DX2 analytically  !
 ! R28   R(21,23)                1.5257         calculate D2E/DX2 analytically  !
 ! R29   R(21,26)                1.5436         calculate D2E/DX2 analytically  !
 ! R30   R(22,23)                1.0867         calculate D2E/DX2 analytically  !
 ! R31   R(23,24)                1.0865         calculate D2E/DX2 analytically  !
 ! R32   R(23,32)                1.0846         calculate D2E/DX2 analytically  !
 ! R33   R(25,29)                1.2974         calculate D2E/DX2 analytically  !
 ! R34   R(25,31)                0.9614         calculate D2E/DX2 analytically  !
 ! R35   R(26,28)                1.4758         calculate D2E/DX2 analytically  !
 ! R36   R(26,29)                1.5102         calculate D2E/DX2 analytically  !
 ! R37   R(26,38)                1.0861         calculate D2E/DX2 analytically  !
 ! R38   R(28,39)                1.0101         calculate D2E/DX2 analytically  !
 ! R39   R(28,40)                1.0076         calculate D2E/DX2 analytically  !
 ! R40   R(29,30)                1.2157         calculate D2E/DX2 analytically  !
 ! R41   R(36,37)                0.9615         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             114.7746         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             112.4879         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,35)             108.5318         calculate D2E/DX2 analytically  !
 ! A4    A(11,1,13)            107.3828         calculate D2E/DX2 analytically  !
 ! A5    A(11,1,35)            105.2694         calculate D2E/DX2 analytically  !
 ! A6    A(13,1,35)            107.9676         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              112.9634         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              112.4094         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,34)             103.7715         calculate D2E/DX2 analytically  !
 ! A10   A(3,2,7)              111.7394         calculate D2E/DX2 analytically  !
 ! A11   A(3,2,34)             107.0786         calculate D2E/DX2 analytically  !
 ! A12   A(7,2,34)             108.3154         calculate D2E/DX2 analytically  !
 ! A13   A(2,3,4)              111.2801         calculate D2E/DX2 analytically  !
 ! A14   A(2,3,5)              109.2184         calculate D2E/DX2 analytically  !
 ! A15   A(2,3,6)              111.9358         calculate D2E/DX2 analytically  !
 ! A16   A(4,3,5)              107.872          calculate D2E/DX2 analytically  !
 ! A17   A(4,3,6)              108.395          calculate D2E/DX2 analytically  !
 ! A18   A(5,3,6)              108.003          calculate D2E/DX2 analytically  !
 ! A19   A(2,7,8)              112.7132         calculate D2E/DX2 analytically  !
 ! A20   A(2,7,9)              111.2261         calculate D2E/DX2 analytically  !
 ! A21   A(2,7,10)             109.7583         calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              107.9597         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             107.4107         calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             107.567          calculate D2E/DX2 analytically  !
 ! A25   A(1,11,12)            122.5059         calculate D2E/DX2 analytically  !
 ! A26   A(1,11,36)            115.3463         calculate D2E/DX2 analytically  !
 ! A27   A(12,11,36)           122.1308         calculate D2E/DX2 analytically  !
 ! A28   A(11,12,16)           116.1646         calculate D2E/DX2 analytically  !
 ! A29   A(1,13,14)            109.3827         calculate D2E/DX2 analytically  !
 ! A30   A(1,13,15)            110.239          calculate D2E/DX2 analytically  !
 ! A31   A(1,13,16)            112.8377         calculate D2E/DX2 analytically  !
 ! A32   A(14,13,15)           105.9971         calculate D2E/DX2 analytically  !
 ! A33   A(14,13,16)           113.271          calculate D2E/DX2 analytically  !
 ! A34   A(15,13,16)           104.786          calculate D2E/DX2 analytically  !
 ! A35   A(12,16,13)            80.4081         calculate D2E/DX2 analytically  !
 ! A36   A(12,16,28)           163.4519         calculate D2E/DX2 analytically  !
 ! A37   A(12,16,30)            90.9679         calculate D2E/DX2 analytically  !
 ! A38   A(12,16,33)           100.1281         calculate D2E/DX2 analytically  !
 ! A39   A(13,16,28)           101.9443         calculate D2E/DX2 analytically  !
 ! A40   A(13,16,30)           155.8682         calculate D2E/DX2 analytically  !
 ! A41   A(13,16,33)           100.9834         calculate D2E/DX2 analytically  !
 ! A42   A(28,16,30)            80.2974         calculate D2E/DX2 analytically  !
 ! A43   A(28,16,33)            95.5175         calculate D2E/DX2 analytically  !
 ! A44   A(30,16,33)           102.7126         calculate D2E/DX2 analytically  !
 ! A45   A(18,20,19)           108.3843         calculate D2E/DX2 analytically  !
 ! A46   A(18,20,21)           111.3059         calculate D2E/DX2 analytically  !
 ! A47   A(18,20,27)           107.8714         calculate D2E/DX2 analytically  !
 ! A48   A(19,20,21)           111.9396         calculate D2E/DX2 analytically  !
 ! A49   A(19,20,27)           108.0004         calculate D2E/DX2 analytically  !
 ! A50   A(21,20,27)           109.202          calculate D2E/DX2 analytically  !
 ! A51   A(17,21,20)           107.0741         calculate D2E/DX2 analytically  !
 ! A52   A(17,21,23)           108.2738         calculate D2E/DX2 analytically  !
 ! A53   A(17,21,26)           103.6689         calculate D2E/DX2 analytically  !
 ! A54   A(20,21,23)           111.6771         calculate D2E/DX2 analytically  !
 ! A55   A(20,21,26)           113.0649         calculate D2E/DX2 analytically  !
 ! A56   A(23,21,26)           112.5041         calculate D2E/DX2 analytically  !
 ! A57   A(21,23,22)           111.2323         calculate D2E/DX2 analytically  !
 ! A58   A(21,23,24)           112.8098         calculate D2E/DX2 analytically  !
 ! A59   A(21,23,32)           109.7168         calculate D2E/DX2 analytically  !
 ! A60   A(22,23,24)           107.973          calculate D2E/DX2 analytically  !
 ! A61   A(22,23,32)           107.5842         calculate D2E/DX2 analytically  !
 ! A62   A(24,23,32)           107.3131         calculate D2E/DX2 analytically  !
 ! A63   A(29,25,31)           110.5932         calculate D2E/DX2 analytically  !
 ! A64   A(21,26,28)           112.4073         calculate D2E/DX2 analytically  !
 ! A65   A(21,26,29)           115.2994         calculate D2E/DX2 analytically  !
 ! A66   A(21,26,38)           108.5456         calculate D2E/DX2 analytically  !
 ! A67   A(28,26,29)           107.3345         calculate D2E/DX2 analytically  !
 ! A68   A(28,26,38)           107.7574         calculate D2E/DX2 analytically  !
 ! A69   A(29,26,38)           105.016          calculate D2E/DX2 analytically  !
 ! A70   A(16,28,26)           113.1929         calculate D2E/DX2 analytically  !
 ! A71   A(16,28,39)           102.5565         calculate D2E/DX2 analytically  !
 ! A72   A(16,28,40)           114.8143         calculate D2E/DX2 analytically  !
 ! A73   A(26,28,39)           110.16           calculate D2E/DX2 analytically  !
 ! A74   A(26,28,40)           109.4426         calculate D2E/DX2 analytically  !
 ! A75   A(39,28,40)           106.185          calculate D2E/DX2 analytically  !
 ! A76   A(25,29,26)           115.2971         calculate D2E/DX2 analytically  !
 ! A77   A(25,29,30)           122.1963         calculate D2E/DX2 analytically  !
 ! A78   A(26,29,30)           122.4771         calculate D2E/DX2 analytically  !
 ! A79   A(16,30,29)           115.5217         calculate D2E/DX2 analytically  !
 ! A80   A(11,36,37)           110.6626         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -78.125          calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)            49.4536         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,34)          166.2644         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           158.7018         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -73.7197         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,34)           43.0911         calculate D2E/DX2 analytically  !
 ! D7    D(35,1,2,3)            39.3025         calculate D2E/DX2 analytically  !
 ! D8    D(35,1,2,7)           166.8811         calculate D2E/DX2 analytically  !
 ! D9    D(35,1,2,34)          -76.3081         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,11,12)         -129.4664         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,11,36)           51.9999         calculate D2E/DX2 analytically  !
 ! D12   D(13,1,11,12)          -3.5998         calculate D2E/DX2 analytically  !
 ! D13   D(13,1,11,36)         177.8665         calculate D2E/DX2 analytically  !
 ! D14   D(35,1,11,12)         111.2684         calculate D2E/DX2 analytically  !
 ! D15   D(35,1,11,36)         -67.2654         calculate D2E/DX2 analytically  !
 ! D16   D(2,1,13,14)          -97.7889         calculate D2E/DX2 analytically  !
 ! D17   D(2,1,13,15)           18.3843         calculate D2E/DX2 analytically  !
 ! D18   D(2,1,13,16)          135.1544         calculate D2E/DX2 analytically  !
 ! D19   D(11,1,13,14)         134.9942         calculate D2E/DX2 analytically  !
 ! D20   D(11,1,13,15)        -108.8326         calculate D2E/DX2 analytically  !
 ! D21   D(11,1,13,16)           7.9376         calculate D2E/DX2 analytically  !
 ! D22   D(35,1,13,14)          21.9383         calculate D2E/DX2 analytically  !
 ! D23   D(35,1,13,15)         138.1115         calculate D2E/DX2 analytically  !
 ! D24   D(35,1,13,16)        -105.1184         calculate D2E/DX2 analytically  !
 ! D25   D(1,2,3,4)            -52.7548         calculate D2E/DX2 analytically  !
 ! D26   D(1,2,3,5)           -171.7383         calculate D2E/DX2 analytically  !
 ! D27   D(1,2,3,6)             68.7078         calculate D2E/DX2 analytically  !
 ! D28   D(7,2,3,4)            179.3157         calculate D2E/DX2 analytically  !
 ! D29   D(7,2,3,5)             60.3322         calculate D2E/DX2 analytically  !
 ! D30   D(7,2,3,6)            -59.2216         calculate D2E/DX2 analytically  !
 ! D31   D(34,2,3,4)            60.8638         calculate D2E/DX2 analytically  !
 ! D32   D(34,2,3,5)           -58.1197         calculate D2E/DX2 analytically  !
 ! D33   D(34,2,3,6)          -177.6736         calculate D2E/DX2 analytically  !
 ! D34   D(1,2,7,8)             52.0501         calculate D2E/DX2 analytically  !
 ! D35   D(1,2,7,9)            -69.361          calculate D2E/DX2 analytically  !
 ! D36   D(1,2,7,10)           171.7212         calculate D2E/DX2 analytically  !
 ! D37   D(3,2,7,8)           -179.7248         calculate D2E/DX2 analytically  !
 ! D38   D(3,2,7,9)             58.8641         calculate D2E/DX2 analytically  !
 ! D39   D(3,2,7,10)           -60.0538         calculate D2E/DX2 analytically  !
 ! D40   D(34,2,7,8)           -62.0125         calculate D2E/DX2 analytically  !
 ! D41   D(34,2,7,9)           176.5764         calculate D2E/DX2 analytically  !
 ! D42   D(34,2,7,10)           57.6585         calculate D2E/DX2 analytically  !
 ! D43   D(1,11,12,16)          -2.861          calculate D2E/DX2 analytically  !
 ! D44   D(36,11,12,16)        175.5742         calculate D2E/DX2 analytically  !
 ! D45   D(1,11,36,37)         178.6362         calculate D2E/DX2 analytically  !
 ! D46   D(12,11,36,37)          0.0964         calculate D2E/DX2 analytically  !
 ! D47   D(11,12,16,13)          5.8727         calculate D2E/DX2 analytically  !
 ! D48   D(11,12,16,28)        -93.8098         calculate D2E/DX2 analytically  !
 ! D49   D(11,12,16,30)       -151.4697         calculate D2E/DX2 analytically  !
 ! D50   D(11,12,16,33)        105.4337         calculate D2E/DX2 analytically  !
 ! D51   D(1,13,16,12)          -7.619          calculate D2E/DX2 analytically  !
 ! D52   D(1,13,16,28)         155.704          calculate D2E/DX2 analytically  !
 ! D53   D(1,13,16,30)          62.7892         calculate D2E/DX2 analytically  !
 ! D54   D(1,13,16,33)        -106.1806         calculate D2E/DX2 analytically  !
 ! D55   D(14,13,16,12)       -132.5865         calculate D2E/DX2 analytically  !
 ! D56   D(14,13,16,28)         30.7365         calculate D2E/DX2 analytically  !
 ! D57   D(14,13,16,30)        -62.1784         calculate D2E/DX2 analytically  !
 ! D58   D(14,13,16,33)        128.8518         calculate D2E/DX2 analytically  !
 ! D59   D(15,13,16,12)        112.3397         calculate D2E/DX2 analytically  !
 ! D60   D(15,13,16,28)        -84.3373         calculate D2E/DX2 analytically  !
 ! D61   D(15,13,16,30)       -177.2521         calculate D2E/DX2 analytically  !
 ! D62   D(15,13,16,33)         13.7781         calculate D2E/DX2 analytically  !
 ! D63   D(12,16,28,26)        -49.1256         calculate D2E/DX2 analytically  !
 ! D64   D(12,16,28,39)       -167.7824         calculate D2E/DX2 analytically  !
 ! D65   D(12,16,28,40)         77.5345         calculate D2E/DX2 analytically  !
 ! D66   D(13,16,28,26)       -145.6703         calculate D2E/DX2 analytically  !
 ! D67   D(13,16,28,39)         95.6729         calculate D2E/DX2 analytically  !
 ! D68   D(13,16,28,40)        -19.0102         calculate D2E/DX2 analytically  !
 ! D69   D(30,16,28,26)          9.8586         calculate D2E/DX2 analytically  !
 ! D70   D(30,16,28,39)       -108.7982         calculate D2E/DX2 analytically  !
 ! D71   D(30,16,28,40)        136.5187         calculate D2E/DX2 analytically  !
 ! D72   D(33,16,28,26)        111.8507         calculate D2E/DX2 analytically  !
 ! D73   D(33,16,28,39)         -6.8061         calculate D2E/DX2 analytically  !
 ! D74   D(33,16,28,40)       -121.4892         calculate D2E/DX2 analytically  !
 ! D75   D(12,16,30,29)        158.7746         calculate D2E/DX2 analytically  !
 ! D76   D(13,16,30,29)         90.4847         calculate D2E/DX2 analytically  !
 ! D77   D(28,16,30,29)         -7.0949         calculate D2E/DX2 analytically  !
 ! D78   D(33,16,30,29)       -100.6164         calculate D2E/DX2 analytically  !
 ! D79   D(18,20,21,17)        -61.3504         calculate D2E/DX2 analytically  !
 ! D80   D(18,20,21,23)       -179.714          calculate D2E/DX2 analytically  !
 ! D81   D(18,20,21,26)         52.1947         calculate D2E/DX2 analytically  !
 ! D82   D(19,20,21,17)        177.1797         calculate D2E/DX2 analytically  !
 ! D83   D(19,20,21,23)         58.8162         calculate D2E/DX2 analytically  !
 ! D84   D(19,20,21,26)        -69.2751         calculate D2E/DX2 analytically  !
 ! D85   D(27,20,21,17)         57.6376         calculate D2E/DX2 analytically  !
 ! D86   D(27,20,21,23)        -60.7259         calculate D2E/DX2 analytically  !
 ! D87   D(27,20,21,26)        171.1828         calculate D2E/DX2 analytically  !
 ! D88   D(17,21,23,22)       -176.7862         calculate D2E/DX2 analytically  !
 ! D89   D(17,21,23,24)         61.7121         calculate D2E/DX2 analytically  !
 ! D90   D(17,21,23,32)        -57.8698         calculate D2E/DX2 analytically  !
 ! D91   D(20,21,23,22)        -59.1415         calculate D2E/DX2 analytically  !
 ! D92   D(20,21,23,24)        179.3568         calculate D2E/DX2 analytically  !
 ! D93   D(20,21,23,32)         59.7748         calculate D2E/DX2 analytically  !
 ! D94   D(26,21,23,22)         69.2487         calculate D2E/DX2 analytically  !
 ! D95   D(26,21,23,24)        -52.2529         calculate D2E/DX2 analytically  !
 ! D96   D(26,21,23,32)       -171.8349         calculate D2E/DX2 analytically  !
 ! D97   D(17,21,26,28)        -44.0728         calculate D2E/DX2 analytically  !
 ! D98   D(17,21,26,29)       -167.5339         calculate D2E/DX2 analytically  !
 ! D99   D(17,21,26,38)         75.0242         calculate D2E/DX2 analytically  !
 ! D100  D(20,21,26,28)       -159.666          calculate D2E/DX2 analytically  !
 ! D101  D(20,21,26,29)         76.873          calculate D2E/DX2 analytically  !
 ! D102  D(20,21,26,38)        -40.569          calculate D2E/DX2 analytically  !
 ! D103  D(23,21,26,28)         72.6743         calculate D2E/DX2 analytically  !
 ! D104  D(23,21,26,29)        -50.7868         calculate D2E/DX2 analytically  !
 ! D105  D(23,21,26,38)       -168.2287         calculate D2E/DX2 analytically  !
 ! D106  D(31,25,29,26)       -177.9985         calculate D2E/DX2 analytically  !
 ! D107  D(31,25,29,30)          0.0706         calculate D2E/DX2 analytically  !
 ! D108  D(21,26,28,16)       -138.4776         calculate D2E/DX2 analytically  !
 ! D109  D(21,26,28,39)        -24.3197         calculate D2E/DX2 analytically  !
 ! D110  D(21,26,28,40)         92.0706         calculate D2E/DX2 analytically  !
 ! D111  D(29,26,28,16)        -10.6753         calculate D2E/DX2 analytically  !
 ! D112  D(29,26,28,39)        103.4826         calculate D2E/DX2 analytically  !
 ! D113  D(29,26,28,40)       -140.1271         calculate D2E/DX2 analytically  !
 ! D114  D(38,26,28,16)        101.9654         calculate D2E/DX2 analytically  !
 ! D115  D(38,26,28,39)       -143.8767         calculate D2E/DX2 analytically  !
 ! D116  D(38,26,28,40)        -27.4864         calculate D2E/DX2 analytically  !
 ! D117  D(21,26,29,25)        -50.4107         calculate D2E/DX2 analytically  !
 ! D118  D(21,26,29,30)        131.5262         calculate D2E/DX2 analytically  !
 ! D119  D(28,26,29,25)       -176.5128         calculate D2E/DX2 analytically  !
 ! D120  D(28,26,29,30)          5.4241         calculate D2E/DX2 analytically  !
 ! D121  D(38,26,29,25)         68.9981         calculate D2E/DX2 analytically  !
 ! D122  D(38,26,29,30)       -109.065          calculate D2E/DX2 analytically  !
 ! D123  D(25,29,30,16)       -175.1497         calculate D2E/DX2 analytically  !
 ! D124  D(26,29,30,16)          2.7809         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    240 maximum allowed number of steps=    240.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 17:10:24 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.796884   -0.393837    0.874722
      2          6           0        4.083404    0.460063    0.900078
      3          6           0        5.347835   -0.374466    1.067571
      4          1           0        5.274916   -1.031974    1.928844
      5          1           0        6.194097    0.286677    1.223989
      6          1           0        5.552613   -0.979127    0.192189
      7          6           0        4.181283    1.400190   -0.297782
      8          1           0        3.289321    2.006631   -0.429133
      9          1           0        4.349695    0.848054   -1.218563
     10          1           0        5.017643    2.077703   -0.164731
     11          6           0        2.526071   -1.090877   -0.436509
     12          8           0        1.452227   -1.022232   -1.003710
     13          7           0        1.592779    0.389183    1.214801
     14          1           0        1.368333    0.251935    2.187346
     15          1           0        1.776428    1.376324    1.108223
     16         29           0        0.007128    0.009160   -0.049142
     17          1           0       -3.991551    1.165461    1.699953
     18          1           0       -5.232287   -0.950742    1.997605
     19          1           0       -5.536400   -1.023635    0.266319
     20          6           0       -5.333304   -0.355733    1.094719
     21          6           0       -4.091885    0.494339    0.849808
     22          1           0       -4.387621    0.715551   -1.288706
     23          6           0       -4.227643    1.339273   -0.413283
     24          1           0       -3.356552    1.961402   -0.599530
     25          8           0       -3.489414   -1.892042   -0.762826
     26          6           0       -2.783581   -0.324514    0.875088
     27          1           0       -6.192718    0.295136    1.219213
     28          7           0       -1.596906    0.518495    1.118136
     29          6           0       -2.509128   -1.140901   -0.365383
     30          8           0       -1.433978   -1.125226   -0.932500
     31          1           0       -3.232147   -2.403011   -1.535491
     32          1           0       -5.082610    2.000244   -0.321221
     33         17           0       -0.019586    2.044397   -1.384617
     34          1           0        3.976719    1.062375    1.799482
     35          1           0        2.896540   -1.189967    1.606607
     36          8           0        3.509524   -1.794626   -0.904565
     37          1           0        3.257965   -2.224240   -1.727131
     38          1           0       -2.845468   -1.049733    1.681269
     39          1           0       -1.781806    1.470105    0.834155
     40          1           0       -1.406462    0.552461    2.106998
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544319   0.000000
     3  C    2.558304   1.524230   0.000000
     4  H    2.767496   2.168925   1.086013   0.000000
     5  H    3.482261   2.142430   1.085235   1.755151   0.000000
     6  H    2.898699   2.175075   1.083440   1.759511   1.754529
     7  C    2.551443   1.525873   2.524765   3.474092   2.758101
     8  H    2.775748   2.188434   3.485287   4.328483   3.758827
     9  H    2.887102   2.170274   2.777993   3.781099   3.111756
    10  H    3.481486   2.150205   2.764187   3.757571   2.553500
    11  C    1.509480   2.572385   3.276866   3.626915   4.255505
    12  O    2.394053   3.569972   4.459324   4.817979   5.400113
    13  N    1.476023   2.511431   3.834747   4.010945   4.602469
    14  H    2.044691   3.011974   4.181233   4.120271   4.921104
    15  H    2.056532   2.490983   3.977671   4.325822   4.551542
    16  Cu   2.966255   4.209556   5.469677   5.722410   6.322694
    17  H    7.013934   8.145077   9.486591   9.526202  10.234560
    18  H    8.126413   9.485623  10.636543  10.507742  11.519199
    19  H    8.379166   9.754160  10.932977  10.938401  11.842238
    20  C    8.133253   9.453983  10.681190  10.662429  11.546011
    21  C    6.945834   8.175515   9.482118   9.551487  10.294880
    22  H    7.584740   8.752960  10.075678  10.333010  10.884407
    23  C    7.348919   8.459990   9.839696  10.070104  10.601947
    24  H    6.751692   7.736652   9.165253   9.479199   9.866348
    25  O    6.666613   8.102174   9.151522   9.208598  10.122482
    26  C    5.580896   6.911705   8.133847   8.157835   9.005220
    27  H    9.022544  10.282399  11.560957  11.565960  12.386819
    28  N    4.494106   5.684794   7.002097   7.091061   7.795170
    29  C    5.499975   6.901156   8.023257   8.115829   8.961596
    30  O    4.658452   6.026026   7.110338   7.294192   8.051798
    31  H    6.796699   8.224748   9.192770   9.287168  10.183478
    32  H    8.321558   9.374409  10.787130  11.024313  11.510348
    33  Cl   4.356845   4.956256   6.377565   6.962387   6.964500
    34  H    2.089915   1.087699   2.116640   2.467458   2.418608
    35  H    1.086006   2.151843   2.639024   2.405301   3.633284
    36  O    2.374011   2.944435   3.047222   3.424391   4.008678
    37  H    3.214438   3.845655   3.949630   4.342320   4.861552
    38  H    5.737321   7.134354   8.243957   8.124177   9.149253
    39  H    4.943716   5.951909   7.368087   7.566774   8.072639
    40  H    4.481306   5.621728   6.896385   6.868987   7.656294
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.789582   0.000000
     8  H    3.797800   1.086563   0.000000
     9  H    2.603041   1.086763   1.757809   0.000000
    10  H    3.123747   1.084539   1.749873   1.751786   0.000000
    11  C    3.093171   2.994059   3.190166   2.774287   4.040012
    12  O    4.271440   3.716747   3.588741   3.455351   4.798507
    13  N    4.312574   3.163921   2.863025   3.705726   4.060037
    14  H    4.796287   3.925180   3.689867   4.565533   4.709900
    15  H    4.543879   2.785812   2.247131   3.509231   3.552157
    16  Cu   5.638028   4.406853   3.860968   4.574842   5.421945
    17  H    9.897660   8.416725   7.632278   8.842786   9.245259
    18  H   10.935008   9.970506   9.340927  10.266147  10.904506
    19  H   11.089350  10.031276   9.357324  10.170692  11.008720
    20  C   10.941041   9.774952   9.069319  10.028003  10.707471
    21  C    9.778543   8.401359   7.642311   8.698480   9.301604
    22  H   10.191822   8.653137   7.832062   8.738602   9.569627
    23  C   10.069508   8.409940   7.546547   8.629050   9.278059
    24  H    9.415240   7.564719   6.648211   7.810825   8.386282
    25  O    9.138037   8.360302   7.827021   8.316697   9.406732
    26  C    8.389696   7.270458   6.634408   7.526082   8.228667
    27  H   11.858808  10.542406   9.775240  10.834710  11.435254
    28  N    7.363143   6.014123   5.337022   6.397721   6.915861
    29  C    8.082619   7.157046   6.597957   7.192170   8.188526
    30  O    7.078045   6.189649   5.689592   6.117723   7.243731
    31  H    9.065557   8.423491   7.949749   8.255555   9.487614
    32  H   11.056591   9.283336   8.372629   9.544692  10.101762
    33  Cl   6.532795   4.386743   3.444306   4.533148   5.182944
    34  H    3.038842   2.134123   2.516120   3.048547   2.443879
    35  H    3.016580   3.462106   3.810086   3.774490   4.279531
    36  O    2.458073   3.320587   3.837197   2.790742   4.220984
    37  H    3.240294   4.004004   4.425613   3.299925   4.903496
    38  H    8.529367   7.700259   7.171527   7.986300   8.661240
    39  H    7.759160   6.069975   5.253578   6.495837   6.899236
    40  H    7.378413   6.142028   5.531451   6.654328   6.982567
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216376   0.000000
    13  N    2.405917   2.633180   0.000000
    14  H    3.166720   3.437060   1.007500   0.000000
    15  H    3.005868   3.212233   1.009719   1.610993   0.000000
    16  Cu   2.775826   2.015758   2.063070   2.629391   2.517748
    17  H    7.220452   6.459916   5.658862   5.458978   5.802085
    18  H    8.132445   7.327737   6.999265   6.711976   7.438301
    19  H    8.093326   7.103090   7.329452   7.279613   7.742484
    20  C    8.040825   7.133797   6.967061   6.817260   7.317684
    21  C    6.925667   6.039263   5.697340   5.626877   5.939846
    22  H    7.196427   6.099585   6.491475   6.740095   6.646607
    23  C    7.177661   6.179501   6.118059   6.265822   6.193967
    24  H    6.629347   5.673605   5.500868   5.745737   5.441160
    25  O    6.077369   5.023386   5.911318   6.074361   6.473958
    26  C    5.522681   4.686018   4.447167   4.392346   4.872462
    27  H    8.982190   8.069822   7.786066   7.622902   8.042921
    28  N    4.691049   4.021602   3.193768   3.163369   3.480711
    29  C    5.035950   4.014209   4.654437   4.846764   5.184007
    30  O    3.991137   2.888920   4.008191   4.413950   4.552912
    31  H    6.007207   4.912505   6.216137   6.486345   6.808702
    32  H    8.213425   7.232237   7.036739   7.138919   7.034130
    33  Cl   4.148400   3.422797   3.477992   4.230622   3.144239
    34  H    3.426446   4.310050   2.545233   2.758791   2.327592
    35  H    2.078795   2.987964   2.084951   2.179852   2.844097
    36  O    1.296734   2.199748   3.596477   4.281708   4.136407
    37  H    1.867053   2.286668   4.272913   5.002528   4.816456
    38  H    5.774089   5.067549   4.688935   4.439209   5.251291
    39  H    5.170205   4.477551   3.563861   3.638467   3.570005
    40  H    4.963346   4.508688   3.133388   2.792178   3.436145
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.515064   0.000000
    18  H    5.706317   2.471100   0.000000
    19  H    5.647733   3.038751   1.759304   0.000000
    20  C    5.473735   2.116752   1.086022   1.083322   0.000000
    21  C    4.224384   1.087758   2.169381   2.175162   1.524377
    22  H    4.620533   3.048175   3.780190   2.600493   2.778971
    23  C    4.453660   2.133475   3.473595   2.785325   2.523807
    24  H    3.927915   2.514830   4.329443   3.796298   3.485275
    25  O    4.043479   3.957998   3.397592   2.450188   3.034905
    26  C    2.958648   2.087970   2.765568   2.904717   2.559355
    27  H    6.334714   2.415308   1.755145   1.754399   1.085229
    28  N    2.048142   2.547823   4.018472   4.315480   3.837381
    29  C    2.784635   3.432564   3.610466   3.094701   3.274806
    30  O    2.035667   4.326458   4.800324   4.275202   4.461668
    31  H    4.303569   4.876350   4.311892   3.234004   3.940078
    32  H    5.472100   2.443853   3.756019   3.113675   2.760138
    33  Cl   2.434419   5.105253   6.898009   6.524848   6.335876
    34  H    4.503812   7.969558   9.428557   9.859080   9.443741
    35  H    3.539507   7.280285   8.141740   8.540405   8.287841
    36  O    4.031398   8.474182   9.249540   9.153914   9.179497
    37  H    4.286218   8.705772   9.358410   9.097041   9.233854
    38  H    3.500411   2.494181   2.409725   3.040375   2.648585
    39  H    2.472824   2.392778   4.372635   4.542923   4.001839
    40  H    2.634834   2.687776   4.111997   4.788378   4.155672
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170170   0.000000
    23  C    1.525694   1.086732   0.000000
    24  H    2.189422   1.757900   1.086523   0.000000
    25  O    2.942512   2.807644   3.332950   3.859190   0.000000
    26  C    1.543638   2.887332   2.552137   2.779965   2.374470
    27  H    2.142345   3.118458   2.759852   3.758737   4.002509
    28  N    2.509483   3.690503   3.152729   2.851089   3.595872
    29  C    2.579887   2.797798   3.017756   3.224475   1.297357
    30  O    3.586653   3.498478   3.761370   3.651634   2.200367
    31  H    3.850122   3.334884   4.031756   4.465378   0.961398
    32  H    2.149557   1.751991   1.084586   1.748783   4.228851
    33  Cl   4.896831   4.566701   4.375892   3.429080   5.284116
    34  H    8.144134   8.922969   8.502033   7.767907   8.428354
    35  H    7.228258   8.066774   7.825024   7.341616   6.847447
    36  O    8.130105   8.295387   8.362203   7.832228   7.001051
    37  H    8.249338   8.203022   8.393995   7.908408   6.824028
    38  H    2.151521   3.783545   3.464810   3.811848   2.664161
    39  H    2.507754   3.444730   2.748697   2.185555   4.095156
    40  H    2.965704   4.521583   3.863930   3.621223   4.306991
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.482040   0.000000
    28  N    1.475783   4.602347   0.000000
    29  C    1.510159   4.259341   2.405530   0.000000
    30  O    2.393730   5.412292   2.633149   1.215654   0.000000
    31  H    3.214382   4.861417   4.272113   1.866770   2.286863
    32  H    3.481550   2.551993   4.051847   4.060979   4.843009
    33  Cl   4.284586   6.924406   3.328677   4.169266   3.500203
    34  H    6.962731  10.214833   5.641395   7.183820   6.443987
    35  H    5.792055   9.217929   4.832029   5.754337   5.020422
    36  O    6.703101  10.149435   5.959654   6.078013   4.988696
    37  H    6.846954  10.214872   6.260025   6.023898   4.884015
    38  H    1.086140   3.636791   2.082154   2.076107   2.971497
    39  H    2.055696   4.580935   1.010146   2.963991   3.158765
    40  H    2.045274   4.874692   1.007606   3.193120   3.471878
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.928217   0.000000
    33  Cl   5.488420   5.173681   0.000000
    34  H    8.665950   9.351386   5.203202   0.000000
    35  H    6.993215   8.806861   5.283211   2.505401   0.000000
    36  O    6.798406   9.410956   5.236713   3.961388   2.654684
    37  H    6.495401   9.454525   5.392673   4.873956   3.509153
    38  H    3.511186   4.279852   5.192197   7.142633   5.744205
    39  H    4.766523   3.537124   2.891052   5.853094   5.436873
    40  H    5.033455   4.637498   4.042360   5.416015   4.669290
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961491   0.000000
    38  H    6.901255   7.088621   0.000000
    39  H    6.455989   6.753345   2.863313   0.000000
    40  H    6.224568   6.645863   2.195224   1.613407   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.796884   -0.393837    0.874722
      2          6           0        4.083404    0.460063    0.900078
      3          6           0        5.347835   -0.374466    1.067571
      4          1           0        5.274916   -1.031974    1.928844
      5          1           0        6.194097    0.286677    1.223989
      6          1           0        5.552613   -0.979127    0.192189
      7          6           0        4.181283    1.400190   -0.297782
      8          1           0        3.289321    2.006631   -0.429133
      9          1           0        4.349695    0.848054   -1.218563
     10          1           0        5.017643    2.077703   -0.164731
     11          6           0        2.526071   -1.090877   -0.436509
     12          8           0        1.452227   -1.022232   -1.003710
     13          7           0        1.592779    0.389183    1.214801
     14          1           0        1.368333    0.251935    2.187346
     15          1           0        1.776428    1.376324    1.108223
     16         29           0        0.007128    0.009160   -0.049142
     17          1           0       -3.991551    1.165461    1.699953
     18          1           0       -5.232287   -0.950742    1.997605
     19          1           0       -5.536400   -1.023635    0.266319
     20          6           0       -5.333304   -0.355733    1.094719
     21          6           0       -4.091885    0.494339    0.849808
     22          1           0       -4.387621    0.715551   -1.288706
     23          6           0       -4.227643    1.339273   -0.413283
     24          1           0       -3.356552    1.961402   -0.599530
     25          8           0       -3.489414   -1.892042   -0.762826
     26          6           0       -2.783581   -0.324514    0.875088
     27          1           0       -6.192718    0.295136    1.219213
     28          7           0       -1.596906    0.518495    1.118136
     29          6           0       -2.509128   -1.140901   -0.365383
     30          8           0       -1.433978   -1.125226   -0.932500
     31          1           0       -3.232147   -2.403011   -1.535491
     32          1           0       -5.082610    2.000244   -0.321221
     33         17           0       -0.019586    2.044397   -1.384617
     34          1           0        3.976719    1.062375    1.799482
     35          1           0        2.896540   -1.189967    1.606607
     36          8           0        3.509524   -1.794626   -0.904565
     37          1           0        3.257965   -2.224240   -1.727131
     38          1           0       -2.845468   -1.049733    1.681269
     39          1           0       -1.781806    1.470105    0.834155
     40          1           0       -1.406462    0.552461    2.106998
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7234818      0.1663919      0.1583078
 Leave Link  202 at Wed Jul 21 17:10:24 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2155.6625348550 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2752
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.49D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     178
 GePol: Fraction of low-weight points (<1% of avg)   =       6.47%
 GePol: Cavity surface area                          =    368.251 Ang**2
 GePol: Cavity volume                                =    401.438 Ang**3
 Leave Link  301 at Wed Jul 21 17:10:25 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.95D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   585   585   585   585   585 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Jul 21 17:10:26 2021, MaxMem=  4294967296 cpu:        14.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 17:10:26 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75379451101    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Wed Jul 21 17:10:30 2021, MaxMem=  4294967296 cpu:        66.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22720512.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2743.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.96D-15 for   2509    765.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.88D-15 for   2743.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.26D-09 for   2388   2382.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.55D-15 for    983.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.76D-15 for   2041   1510.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    202.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.97D-16 for   2725    160.
 E= -2903.62179500352    
 DIIS: error= 9.12D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2903.62179500352     IErMin= 1 ErrMin= 9.12D-02
 ErrMax= 9.12D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D+01 BMatP= 1.51D+01
 IDIUse=3 WtCom= 8.76D-02 WtEn= 9.12D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.164 Goal=   None    Shift=    0.000
 Gap=     0.342 Goal=   None    Shift=    0.000
 GapD=    0.342 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=2.79D-02 MaxDP=5.93D+00              OVMax= 6.77D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.50D-03    CP:  1.16D+00
 E= -2904.18555676882     Delta-E=       -0.563761765304 Rises=F Damp=T
 DIIS: error= 4.17D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2904.18555676882     IErMin= 2 ErrMin= 4.17D-02
 ErrMax= 4.17D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D+00 BMatP= 1.51D+01
 IDIUse=3 WtCom= 5.83D-01 WtEn= 4.17D-01
 Coeff-Com: -0.404D+00 0.140D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.236D+00 0.124D+01
 Gap=     0.402 Goal=   None    Shift=    0.000
 Gap=     0.020 Goal=   None    Shift=    0.000
 RMSDP=9.00D-03 MaxDP=1.99D+00 DE=-5.64D-01 OVMax= 8.67D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.40D-03    CP:  9.08D-01  5.39D-01
 E= -2904.98809216171     Delta-E=       -0.802535392895 Rises=F Damp=F
 DIIS: error= 2.13D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2904.98809216171     IErMin= 3 ErrMin= 2.13D-02
 ErrMax= 2.13D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-01 BMatP= 3.00D+00
 IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01
 Coeff-Com:  0.181D+00-0.546D-01 0.873D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.143D+00-0.430D-01 0.900D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=2.86D-03 MaxDP=5.02D-01 DE=-8.03D-01 OVMax= 1.17D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.48D-03    CP:  8.60D-01  1.72D-01  9.00D-01
 E= -2905.05813986211     Delta-E=       -0.070047700392 Rises=F Damp=F
 DIIS: error= 9.09D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.05813986211     IErMin= 4 ErrMin= 9.09D-03
 ErrMax= 9.09D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-01 BMatP= 7.28D-01
 IDIUse=3 WtCom= 9.09D-01 WtEn= 9.09D-02
 Coeff-Com: -0.183D-03 0.121D-01 0.400D+00 0.588D+00
 Coeff-En:   0.000D+00 0.000D+00 0.260D+00 0.740D+00
 Coeff:     -0.166D-03 0.110D-01 0.387D+00 0.602D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=7.24D-04 MaxDP=8.59D-02 DE=-7.00D-02 OVMax= 3.02D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.59D-04    CP:  8.59D-01  2.09D-01  9.72D-01  7.65D-01
 E= -2905.09793685751     Delta-E=       -0.039796995403 Rises=F Damp=F
 DIIS: error= 2.15D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09793685751     IErMin= 5 ErrMin= 2.15D-03
 ErrMax= 2.15D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-02 BMatP= 3.27D-01
 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.15D-02
 Coeff-Com: -0.358D-01 0.451D-01 0.104D+00 0.261D+00 0.626D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.351D-01 0.441D-01 0.101D+00 0.255D+00 0.634D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=4.42D-04 MaxDP=5.48D-02 DE=-3.98D-02 OVMax= 9.81D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.97D-04    CP:  8.61D-01  2.56D-01  9.79D-01  8.26D-01  6.34D-01
 E= -2905.10071340561     Delta-E=       -0.002776548105 Rises=F Damp=F
 DIIS: error= 8.04D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10071340561     IErMin= 6 ErrMin= 8.04D-04
 ErrMax= 8.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-03 BMatP= 1.46D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.04D-03
 Coeff-Com: -0.230D-01 0.299D-01-0.563D-02 0.306D-01 0.249D+00 0.719D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.228D-01 0.297D-01-0.558D-02 0.304D-01 0.247D+00 0.721D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=1.74D-04 MaxDP=2.77D-02 DE=-2.78D-03 OVMax= 6.87D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.64D-05    CP:  8.65D-01  2.75D-01  9.82D-01  8.49D-01  7.15D-01
                    CP:  1.12D+00
 E= -2905.10118562492     Delta-E=       -0.000472219308 Rises=F Damp=F
 DIIS: error= 5.29D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10118562492     IErMin= 7 ErrMin= 5.29D-04
 ErrMax= 5.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-04 BMatP= 1.99D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.29D-03
 Coeff-Com: -0.502D-03 0.324D-03-0.276D-01-0.531D-01-0.757D-01 0.222D+00
 Coeff-Com:  0.934D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.500D-03 0.322D-03-0.275D-01-0.528D-01-0.753D-01 0.221D+00
 Coeff:      0.935D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.21D-04 MaxDP=1.93D-02 DE=-4.72D-04 OVMax= 5.41D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.91D-05    CP:  8.68D-01  2.88D-01  9.87D-01  8.59D-01  7.60D-01
                    CP:  1.27D+00  1.23D+00
 E= -2905.10130880651     Delta-E=       -0.000123181592 Rises=F Damp=F
 DIIS: error= 2.55D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10130880651     IErMin= 8 ErrMin= 2.55D-04
 ErrMax= 2.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 2.29D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03
 Coeff-Com:  0.382D-02-0.549D-02-0.627D-02-0.178D-01-0.563D-01-0.391D-01
 Coeff-Com:  0.303D+00 0.818D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.381D-02-0.548D-02-0.625D-02-0.178D-01-0.562D-01-0.390D-01
 Coeff:      0.302D+00 0.819D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.96D-05 MaxDP=4.01D-03 DE=-1.23D-04 OVMax= 2.04D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.89D-05    CP:  8.68D-01  2.91D-01  9.86D-01  8.58D-01  7.39D-01
                    CP:  1.32D+00  1.27D+00  1.02D+00
 E= -2905.10132461111     Delta-E=       -0.000015804600 Rises=F Damp=F
 DIIS: error= 5.07D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10132461111     IErMin= 9 ErrMin= 5.07D-05
 ErrMax= 5.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-06 BMatP= 3.47D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.420D-03 0.829D-03 0.172D-02 0.372D-02 0.490D-02-0.218D-01
 Coeff-Com: -0.668D-01 0.148D+00 0.930D+00
 Coeff:     -0.420D-03 0.829D-03 0.172D-02 0.372D-02 0.490D-02-0.218D-01
 Coeff:     -0.668D-01 0.148D+00 0.930D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.72D-05 MaxDP=2.97D-03 DE=-1.58D-05 OVMax= 4.82D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.47D-06    CP:  8.68D-01  2.90D-01  9.86D-01  8.53D-01  7.40D-01
                    CP:  1.29D+00  1.29D+00  1.26D+00  1.29D+00
 E= -2905.10132675818     Delta-E=       -0.000002147066 Rises=F Damp=F
 DIIS: error= 3.57D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10132675818     IErMin=10 ErrMin= 3.57D-05
 ErrMax= 3.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 5.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-03 0.369D-03 0.124D-02 0.176D-02 0.252D-03-0.104D-01
 Coeff-Com: -0.285D-01-0.270D-01-0.217D-01 0.108D+01
 Coeff:     -0.237D-03 0.369D-03 0.124D-02 0.176D-02 0.252D-03-0.104D-01
 Coeff:     -0.285D-01-0.270D-01-0.217D-01 0.108D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.11D-05 MaxDP=2.56D-03 DE=-2.15D-06 OVMax= 4.12D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.75D-06    CP:  8.68D-01  2.92D-01  9.86D-01  8.52D-01  7.36D-01
                    CP:  1.30D+00  1.31D+00  1.33D+00  1.53D+00  1.23D+00
 E= -2905.10132753392     Delta-E=       -0.000000775735 Rises=F Damp=F
 DIIS: error= 2.96D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10132753392     IErMin=11 ErrMin= 2.96D-05
 ErrMax= 2.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-07 BMatP= 1.43D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-04-0.545D-05 0.196D-03 0.706D-04-0.327D-03-0.963D-04
 Coeff-Com:  0.975D-03-0.319D-01-0.141D+00 0.308D+00 0.864D+00
 Coeff:     -0.129D-04-0.545D-05 0.196D-03 0.706D-04-0.327D-03-0.963D-04
 Coeff:      0.975D-03-0.319D-01-0.141D+00 0.308D+00 0.864D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.54D-06 MaxDP=6.06D-04 DE=-7.76D-07 OVMax= 3.12D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.17D-06    CP:  8.68D-01  2.92D-01  9.86D-01  8.52D-01  7.36D-01
                    CP:  1.29D+00  1.32D+00  1.35D+00  1.58D+00  1.36D+00
                    CP:  1.12D+00
 E= -2905.10132782941     Delta-E=       -0.000000295495 Rises=F Damp=F
 DIIS: error= 2.62D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10132782941     IErMin=12 ErrMin= 2.62D-05
 ErrMax= 2.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 2.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.218D-04-0.452D-04-0.204D-03-0.145D-03 0.107D-02 0.339D-02
 Coeff-Com:  0.287D-02-0.472D-02 0.139D-01-0.213D+00 0.579D-01 0.114D+01
 Coeff:      0.218D-04-0.452D-04-0.204D-03-0.145D-03 0.107D-02 0.339D-02
 Coeff:      0.287D-02-0.472D-02 0.139D-01-0.213D+00 0.579D-01 0.114D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=3.71D-04 DE=-2.95D-07 OVMax= 3.50D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.39D-07    CP:  8.68D-01  2.91D-01  9.86D-01  8.52D-01  7.35D-01
                    CP:  1.29D+00  1.31D+00  1.36D+00  1.59D+00  1.39D+00
                    CP:  1.22D+00  1.52D+00
 E= -2905.10132810427     Delta-E=       -0.000000274857 Rises=F Damp=F
 DIIS: error= 2.25D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10132810427     IErMin=13 ErrMin= 2.25D-05
 ErrMax= 2.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-04-0.693D-05-0.161D-03-0.125D-03 0.810D-04 0.471D-03
 Coeff-Com:  0.176D-03 0.137D-01 0.658D-01-0.163D+00-0.462D+00 0.126D-01
 Coeff-Com:  0.153D+01
 Coeff:      0.129D-04-0.693D-05-0.161D-03-0.125D-03 0.810D-04 0.471D-03
 Coeff:      0.176D-03 0.137D-01 0.658D-01-0.163D+00-0.462D+00 0.126D-01
 Coeff:      0.153D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.50D-06 MaxDP=1.60D-04 DE=-2.75D-07 OVMax= 5.30D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.64D-07    CP:  8.68D-01  2.91D-01  9.86D-01  8.52D-01  7.35D-01
                    CP:  1.29D+00  1.31D+00  1.35D+00  1.59D+00  1.40D+00
                    CP:  1.34D+00  2.29D+00  2.15D+00
 E= -2905.10132844744     Delta-E=       -0.000000343171 Rises=F Damp=F
 DIIS: error= 1.72D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10132844744     IErMin=14 ErrMin= 1.72D-05
 ErrMax= 1.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-08 BMatP= 1.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.548D-05 0.142D-04 0.444D-04-0.580D-04-0.133D-02-0.307D-02
 Coeff-Com: -0.102D-02 0.130D-01 0.189D-01 0.919D-01-0.324D+00-0.103D+01
 Coeff-Com:  0.938D+00 0.130D+01
 Coeff:      0.548D-05 0.142D-04 0.444D-04-0.580D-04-0.133D-02-0.307D-02
 Coeff:     -0.102D-02 0.130D-01 0.189D-01 0.919D-01-0.324D+00-0.103D+01
 Coeff:      0.938D+00 0.130D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.99D-06 MaxDP=2.13D-04 DE=-3.43D-07 OVMax= 7.05D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.54D-07    CP:  8.68D-01  2.91D-01  9.86D-01  8.52D-01  7.36D-01
                    CP:  1.29D+00  1.31D+00  1.35D+00  1.58D+00  1.40D+00
                    CP:  1.43D+00  3.00D+00  3.00D+00  2.12D+00
 E= -2905.10132878235     Delta-E=       -0.000000334916 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10132878235     IErMin=15 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-08 BMatP= 7.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.933D-05-0.120D-04 0.175D-03 0.547D-04-0.932D-03-0.237D-02
 Coeff-Com:  0.187D-03-0.487D-02-0.508D-01 0.194D+00 0.273D+00-0.540D+00
 Coeff-Com: -0.993D+00 0.663D+00 0.146D+01
 Coeff:      0.933D-05-0.120D-04 0.175D-03 0.547D-04-0.932D-03-0.237D-02
 Coeff:      0.187D-03-0.487D-02-0.508D-01 0.194D+00 0.273D+00-0.540D+00
 Coeff:     -0.993D+00 0.663D+00 0.146D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.39D-06 MaxDP=2.53D-04 DE=-3.35D-07 OVMax= 8.30D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.16D-06    CP:  8.68D-01  2.91D-01  9.86D-01  8.52D-01  7.35D-01
                    CP:  1.29D+00  1.31D+00  1.35D+00  1.55D+00  1.39D+00
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.10132899131     Delta-E=       -0.000000208956 Rises=F Damp=F
 DIIS: error= 4.21D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10132899131     IErMin=16 ErrMin= 4.21D-06
 ErrMax= 4.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-09 BMatP= 3.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.534D-06-0.601D-05 0.262D-04 0.314D-04 0.272D-03 0.511D-03
 Coeff-Com:  0.494D-03-0.395D-02-0.132D-01 0.108D-01 0.118D+00 0.177D+00
 Coeff-Com: -0.353D+00-0.259D+00 0.181D+00 0.114D+01
 Coeff:      0.534D-06-0.601D-05 0.262D-04 0.314D-04 0.272D-03 0.511D-03
 Coeff:      0.494D-03-0.395D-02-0.132D-01 0.108D-01 0.118D+00 0.177D+00
 Coeff:     -0.353D+00-0.259D+00 0.181D+00 0.114D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.38D-07 MaxDP=1.23D-04 DE=-2.09D-07 OVMax= 2.41D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.67D-07    CP:  8.68D-01  2.91D-01  9.86D-01  8.52D-01  7.36D-01
                    CP:  1.29D+00  1.31D+00  1.34D+00  1.55D+00  1.38D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.37D+00
 E= -2905.10132901513     Delta-E=       -0.000000023819 Rises=F Damp=F
 DIIS: error= 2.85D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10132901513     IErMin=17 ErrMin= 2.85D-06
 ErrMax= 2.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 6.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.371D-05 0.405D-05-0.366D-04-0.749D-05 0.297D-03 0.729D-03
 Coeff-Com:  0.749D-04-0.141D-03 0.739D-02-0.408D-01-0.297D-01 0.168D+00
 Coeff-Com:  0.135D+00-0.222D+00-0.282D+00 0.301D+00 0.962D+00
 Coeff:     -0.371D-05 0.405D-05-0.366D-04-0.749D-05 0.297D-03 0.729D-03
 Coeff:      0.749D-04-0.141D-03 0.739D-02-0.408D-01-0.297D-01 0.168D+00
 Coeff:      0.135D+00-0.222D+00-0.282D+00 0.301D+00 0.962D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.77D-07 MaxDP=4.88D-05 DE=-2.38D-08 OVMax= 5.76D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.15D-07    CP:  8.68D-01  2.91D-01  9.86D-01  8.52D-01  7.36D-01
                    CP:  1.29D+00  1.31D+00  1.34D+00  1.55D+00  1.38D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.49D+00  1.28D+00
 E= -2905.10132901963     Delta-E=       -0.000000004497 Rises=F Damp=F
 DIIS: error= 2.40D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10132901963     IErMin=18 ErrMin= 2.40D-06
 ErrMax= 2.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 2.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-05 0.309D-05-0.947D-05 0.189D-05-0.152D-05-0.491D-05
 Coeff-Com: -0.288D-03 0.712D-03 0.504D-02-0.958D-02-0.324D-01-0.204D-01
 Coeff-Com:  0.110D+00 0.312D-01-0.882D-01-0.253D+00 0.156D+00 0.110D+01
 Coeff:     -0.177D-05 0.309D-05-0.947D-05 0.189D-05-0.152D-05-0.491D-05
 Coeff:     -0.288D-03 0.712D-03 0.504D-02-0.958D-02-0.324D-01-0.204D-01
 Coeff:      0.110D+00 0.312D-01-0.882D-01-0.253D+00 0.156D+00 0.110D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.80D-07 MaxDP=2.60D-05 DE=-4.50D-09 OVMax= 3.83D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.45D-08    CP:  8.68D-01  2.91D-01  9.86D-01  8.52D-01  7.36D-01
                    CP:  1.29D+00  1.31D+00  1.34D+00  1.55D+00  1.38D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.56D+00  1.43D+00  1.72D+00
 E= -2905.10132902233     Delta-E=       -0.000000002699 Rises=F Damp=F
 DIIS: error= 2.07D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10132902233     IErMin=19 ErrMin= 2.07D-06
 ErrMax= 2.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-10 BMatP= 1.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-05-0.126D-05 0.157D-04 0.508D-05-0.120D-03-0.322D-03
 Coeff-Com: -0.120D-03-0.117D-04-0.260D-02 0.163D-01 0.123D-01-0.736D-01
 Coeff-Com: -0.512D-01 0.941D-01 0.118D+00-0.142D+00-0.426D+00 0.105D+00
 Coeff-Com:  0.135D+01
 Coeff:      0.122D-05-0.126D-05 0.157D-04 0.508D-05-0.120D-03-0.322D-03
 Coeff:     -0.120D-03-0.117D-04-0.260D-02 0.163D-01 0.123D-01-0.736D-01
 Coeff:     -0.512D-01 0.941D-01 0.118D+00-0.142D+00-0.426D+00 0.105D+00
 Coeff:      0.135D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.96D-07 MaxDP=2.93D-05 DE=-2.70D-09 OVMax= 4.04D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.60D-08    CP:  8.68D-01  2.91D-01  9.86D-01  8.52D-01  7.36D-01
                    CP:  1.29D+00  1.31D+00  1.34D+00  1.55D+00  1.38D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.62D+00  1.57D+00  2.61D+00  2.02D+00
 E= -2905.10132902494     Delta-E=       -0.000000002613 Rises=F Damp=F
 DIIS: error= 1.76D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10132902494     IErMin=20 ErrMin= 1.76D-06
 ErrMax= 1.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-10 BMatP= 8.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.374D-05-0.571D-05 0.176D-04-0.521D-05-0.302D-04-0.829D-04
 Coeff-Com:  0.420D-03-0.550D-03-0.685D-02 0.161D-01 0.447D-01 0.879D-02
 Coeff-Com: -0.154D+00-0.256D-01 0.148D+00 0.325D+00-0.353D+00-0.147D+01
 Coeff-Com:  0.264D+00 0.220D+01
 Coeff:      0.374D-05-0.571D-05 0.176D-04-0.521D-05-0.302D-04-0.829D-04
 Coeff:      0.420D-03-0.550D-03-0.685D-02 0.161D-01 0.447D-01 0.879D-02
 Coeff:     -0.154D+00-0.256D-01 0.148D+00 0.325D+00-0.353D+00-0.147D+01
 Coeff:      0.264D+00 0.220D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.29D-07 MaxDP=5.79D-05 DE=-2.61D-09 OVMax= 9.08D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10132902901     Delta-E=       -0.000000004070 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10132902901     IErMin=20 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-10 BMatP= 6.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-06-0.141D-04-0.137D-04 0.627D-04 0.278D-03 0.335D-03
 Coeff-Com:  0.115D-03-0.424D-03-0.103D-01-0.348D-02 0.591D-01 0.299D-01
 Coeff-Com: -0.805D-01-0.854D-01 0.137D+00 0.316D+00-0.158D+00-0.110D+01
 Coeff-Com:  0.198D+00 0.170D+01
 Coeff:     -0.131D-06-0.141D-04-0.137D-04 0.627D-04 0.278D-03 0.335D-03
 Coeff:      0.115D-03-0.424D-03-0.103D-01-0.348D-02 0.591D-01 0.299D-01
 Coeff:     -0.805D-01-0.854D-01 0.137D+00 0.316D+00-0.158D+00-0.110D+01
 Coeff:      0.198D+00 0.170D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.01D-07 MaxDP=5.93D-05 DE=-4.07D-09 OVMax= 8.45D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.01D-07    CP:  1.00D+00
 E= -2905.10132903104     Delta-E=       -0.000000002028 Rises=F Damp=F
 DIIS: error= 3.22D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10132903104     IErMin=20 ErrMin= 3.22D-07
 ErrMax= 3.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-11 BMatP= 2.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.558D-05 0.280D-06 0.723D-05 0.540D-04-0.539D-04 0.198D-03
 Coeff-Com:  0.155D-02-0.530D-02-0.108D-01 0.551D-02 0.416D-01-0.476D-02
 Coeff-Com: -0.481D-01-0.654D-01 0.145D+00 0.374D+00-0.279D+00-0.564D+00
 Coeff-Com:  0.309D+00 0.110D+01
 Coeff:     -0.558D-05 0.280D-06 0.723D-05 0.540D-04-0.539D-04 0.198D-03
 Coeff:      0.155D-02-0.530D-02-0.108D-01 0.551D-02 0.416D-01-0.476D-02
 Coeff:     -0.481D-01-0.654D-01 0.145D+00 0.374D+00-0.279D+00-0.564D+00
 Coeff:      0.309D+00 0.110D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.40D-07 MaxDP=3.03D-05 DE=-2.03D-09 OVMax= 2.85D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.83D-08    CP:  1.00D+00  1.33D+00
 E= -2905.10132903138     Delta-E=       -0.000000000347 Rises=F Damp=F
 DIIS: error= 1.04D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10132903138     IErMin=20 ErrMin= 1.04D-07
 ErrMax= 1.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 6.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.153D-05-0.142D-04-0.498D-04-0.113D-03-0.202D-04 0.844D-03
 Coeff-Com:  0.602D-03-0.323D-02-0.148D-01 0.745D-02 0.217D-01 0.674D-02
 Coeff-Com: -0.662D-01-0.432D-01 0.194D+00 0.251D+00-0.274D+00-0.443D+00
 Coeff-Com:  0.363D+00 0.999D+00
 Coeff:      0.153D-05-0.142D-04-0.498D-04-0.113D-03-0.202D-04 0.844D-03
 Coeff:      0.602D-03-0.323D-02-0.148D-01 0.745D-02 0.217D-01 0.674D-02
 Coeff:     -0.662D-01-0.432D-01 0.194D+00 0.251D+00-0.274D+00-0.443D+00
 Coeff:      0.363D+00 0.999D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.08D-08 MaxDP=1.72D-05 DE=-3.47D-10 OVMax= 1.09D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.51D-08    CP:  1.00D+00  1.46D+00  1.57D+00
 E= -2905.10132903151     Delta-E=       -0.000000000128 Rises=F Damp=F
 DIIS: error= 4.95D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10132903151     IErMin=20 ErrMin= 4.95D-08
 ErrMax= 4.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-12 BMatP= 2.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.458D-05-0.641D-05-0.136D-04-0.376D-04 0.162D-03 0.340D-04
 Coeff-Com:  0.243D-03-0.574D-03-0.260D-02 0.115D-02 0.452D-02 0.353D-02
 Coeff-Com: -0.257D-01-0.355D-01 0.835D-01 0.650D-01-0.125D+00-0.224D+00
 Coeff-Com:  0.156D+00 0.110D+01
 Coeff:      0.458D-05-0.641D-05-0.136D-04-0.376D-04 0.162D-03 0.340D-04
 Coeff:      0.243D-03-0.574D-03-0.260D-02 0.115D-02 0.452D-02 0.353D-02
 Coeff:     -0.257D-01-0.355D-01 0.835D-01 0.650D-01-0.125D+00-0.224D+00
 Coeff:      0.156D+00 0.110D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.28D-08 MaxDP=5.80D-06 DE=-1.28D-10 OVMax= 3.94D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.05D-08    CP:  1.00D+00  1.50D+00  1.70D+00  1.53D+00
 E= -2905.10132903149     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 3.28D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10132903151     IErMin=20 ErrMin= 3.28D-08
 ErrMax= 3.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 4.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-05 0.214D-04 0.384D-04-0.141D-03 0.874D-04 0.477D-03
 Coeff-Com:  0.153D-02-0.154D-02-0.277D-02 0.649D-04 0.113D-01 0.449D-02
 Coeff-Com: -0.417D-01-0.435D-01 0.658D-01 0.859D-01-0.117D+00-0.233D+00
 Coeff-Com:  0.151D+00 0.112D+01
 Coeff:      0.108D-05 0.214D-04 0.384D-04-0.141D-03 0.874D-04 0.477D-03
 Coeff:      0.153D-02-0.154D-02-0.277D-02 0.649D-04 0.113D-01 0.449D-02
 Coeff:     -0.417D-01-0.435D-01 0.658D-01 0.859D-01-0.117D+00-0.233D+00
 Coeff:      0.151D+00 0.112D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.04D-08 MaxDP=1.86D-06 DE= 2.09D-11 OVMax= 1.47D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.34D-09    CP:  1.00D+00  1.52D+00  1.77D+00  1.70D+00  1.26D+00
 E= -2905.10132903139     Delta-E=        0.000000000100 Rises=F Damp=F
 DIIS: error= 2.92D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10132903151     IErMin=20 ErrMin= 2.92D-08
 ErrMax= 2.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-13 BMatP= 1.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-04 0.166D-04-0.114D-03 0.414D-04 0.501D-03 0.126D-02
 Coeff-Com: -0.141D-02-0.190D-02 0.154D-03 0.666D-02 0.313D-02-0.212D-01
 Coeff-Com: -0.222D-01 0.286D-01 0.388D-01-0.213D-01-0.959D-01-0.859D-01
 Coeff-Com:  0.361D+00 0.810D+00
 Coeff:      0.118D-04 0.166D-04-0.114D-03 0.414D-04 0.501D-03 0.126D-02
 Coeff:     -0.141D-02-0.190D-02 0.154D-03 0.666D-02 0.313D-02-0.212D-01
 Coeff:     -0.222D-01 0.286D-01 0.388D-01-0.213D-01-0.959D-01-0.859D-01
 Coeff:      0.361D+00 0.810D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.30D-09 MaxDP=5.02D-07 DE= 1.00D-10 OVMax= 4.61D-07

 Error on total polarization charges =  0.01636
 SCF Done:  E(UBHandHLYP) =  -2905.10132903     A.U. after   26 cycles
            NFock= 26  Conv=0.33D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900695638118D+03 PE=-1.118580907828D+04 EE= 3.224349576276D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul 21 17:23:06 2021, MaxMem=  4294967296 cpu:     12045.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.89250676D+02


 **** Warning!!: The largest beta MO coefficient is  0.89780740D+02

 Leave Link  801 at Wed Jul 21 17:23:06 2021, MaxMem=  4294967296 cpu:         4.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Jul 21 17:23:08 2021, MaxMem=  4294967296 cpu:        24.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 17:23:08 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 17:37:39 2021, MaxMem=  4294967296 cpu:     13904.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.07D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.28D+01 5.98D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.23D-01 8.06D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.15D-03 3.98D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.87D-05 5.74D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.86D-07 5.13D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.12D-09 4.42D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.99D-11 5.84D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.73D-13 3.23D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 5.87D-15 3.54D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.79D-15 2.73D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 4.66D-15 4.17D-09.
      1 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 8.62D-16 1.62D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   873 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.96 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 21 19:03:40 2021, MaxMem=  4294967296 cpu:     82525.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38727-102.73154 -39.76223 -34.84398 -34.83747
 Alpha  occ. eigenvalues --  -34.80432 -19.77493 -19.77407 -19.73752 -19.73569
 Alpha  occ. eigenvalues --  -14.85893 -14.85858 -10.78299 -10.78212 -10.66911
 Alpha  occ. eigenvalues --  -10.66889 -10.61344 -10.61285 -10.57896 -10.57882
 Alpha  occ. eigenvalues --  -10.57389 -10.57360  -9.80795  -7.45722  -7.45586
 Alpha  occ. eigenvalues --   -7.45584  -4.79146  -3.24741  -3.23488  -3.16929
 Alpha  occ. eigenvalues --   -1.32491  -1.32356  -1.22765  -1.22531  -1.08873
 Alpha  occ. eigenvalues --   -1.08631  -0.94214  -0.94077  -0.86256  -0.86055
 Alpha  occ. eigenvalues --   -0.84564  -0.80351  -0.80316  -0.76040  -0.75980
 Alpha  occ. eigenvalues --   -0.70252  -0.70093  -0.68280  -0.67808  -0.65998
 Alpha  occ. eigenvalues --   -0.65409  -0.61504  -0.60266  -0.59742  -0.59597
 Alpha  occ. eigenvalues --   -0.58936  -0.58801  -0.57505  -0.56512  -0.55507
 Alpha  occ. eigenvalues --   -0.55059  -0.54737  -0.53710  -0.53368  -0.52637
 Alpha  occ. eigenvalues --   -0.52538  -0.50846  -0.50279  -0.48554  -0.48008
 Alpha  occ. eigenvalues --   -0.46515  -0.46014  -0.45523  -0.45191  -0.44863
 Alpha  occ. eigenvalues --   -0.44414  -0.44116  -0.42487  -0.41537  -0.41447
 Alpha  occ. eigenvalues --   -0.41392  -0.40484  -0.40186  -0.37908  -0.34123
 Alpha  occ. eigenvalues --   -0.33131  -0.33077
 Alpha virt. eigenvalues --   -0.00757   0.00454   0.00511   0.01586   0.01612
 Alpha virt. eigenvalues --    0.02419   0.02639   0.02799   0.03541   0.04281
 Alpha virt. eigenvalues --    0.04435   0.04606   0.05030   0.05250   0.05881
 Alpha virt. eigenvalues --    0.06578   0.06717   0.06769   0.06847   0.07401
 Alpha virt. eigenvalues --    0.08175   0.08403   0.09070   0.09544   0.09720
 Alpha virt. eigenvalues --    0.10082   0.10411   0.10749   0.10953   0.11260
 Alpha virt. eigenvalues --    0.11308   0.11944   0.12560   0.12909   0.13334
 Alpha virt. eigenvalues --    0.13480   0.13552   0.13907   0.14078   0.14175
 Alpha virt. eigenvalues --    0.14922   0.15063   0.15194   0.15274   0.15618
 Alpha virt. eigenvalues --    0.15671   0.16038   0.16244   0.16395   0.16593
 Alpha virt. eigenvalues --    0.16811   0.17268   0.17416   0.17477   0.18046
 Alpha virt. eigenvalues --    0.18381   0.18764   0.19054   0.19183   0.19573
 Alpha virt. eigenvalues --    0.19795   0.20142   0.20214   0.20413   0.20765
 Alpha virt. eigenvalues --    0.20915   0.21029   0.21500   0.21891   0.22179
 Alpha virt. eigenvalues --    0.22532   0.23241   0.23948   0.24293   0.24515
 Alpha virt. eigenvalues --    0.24606   0.24870   0.25586   0.25877   0.26313
 Alpha virt. eigenvalues --    0.26576   0.26739   0.27029   0.27573   0.27870
 Alpha virt. eigenvalues --    0.28232   0.28324   0.28589   0.29139   0.29470
 Alpha virt. eigenvalues --    0.29608   0.30377   0.30641   0.31176   0.31236
 Alpha virt. eigenvalues --    0.31647   0.32082   0.32651   0.33271   0.33418
 Alpha virt. eigenvalues --    0.33634   0.33977   0.34221   0.34691   0.35088
 Alpha virt. eigenvalues --    0.35303   0.36076   0.36370   0.37015   0.37328
 Alpha virt. eigenvalues --    0.37552   0.38001   0.38508   0.39176   0.39422
 Alpha virt. eigenvalues --    0.39548   0.40114   0.40818   0.41504   0.42145
 Alpha virt. eigenvalues --    0.42265   0.42962   0.43331   0.43773   0.44348
 Alpha virt. eigenvalues --    0.45304   0.45467   0.46729   0.46937   0.47323
 Alpha virt. eigenvalues --    0.48451   0.48797   0.48990   0.50393   0.50808
 Alpha virt. eigenvalues --    0.50999   0.52550   0.52963   0.53386   0.53738
 Alpha virt. eigenvalues --    0.53816   0.54465   0.56150   0.56514   0.56936
 Alpha virt. eigenvalues --    0.57907   0.59185   0.59436   0.60628   0.61355
 Alpha virt. eigenvalues --    0.61903   0.62216   0.62294   0.63089   0.63660
 Alpha virt. eigenvalues --    0.64158   0.64365   0.65417   0.67644   0.68484
 Alpha virt. eigenvalues --    0.69574   0.70488   0.71043   0.71090   0.71758
 Alpha virt. eigenvalues --    0.72016   0.72419   0.73263   0.74376   0.74707
 Alpha virt. eigenvalues --    0.75122   0.75339   0.75912   0.76321   0.76589
 Alpha virt. eigenvalues --    0.76917   0.77984   0.78286   0.79099   0.79844
 Alpha virt. eigenvalues --    0.80231   0.80316   0.80943   0.81344   0.81626
 Alpha virt. eigenvalues --    0.82084   0.83064   0.83601   0.83845   0.84408
 Alpha virt. eigenvalues --    0.85721   0.85843   0.86891   0.87905   0.88532
 Alpha virt. eigenvalues --    0.89779   0.91602   0.92205   0.94341   0.95397
 Alpha virt. eigenvalues --    0.95861   0.97044   0.98664   0.99753   1.01201
 Alpha virt. eigenvalues --    1.01933   1.02953   1.06083   1.06505   1.07883
 Alpha virt. eigenvalues --    1.08262   1.10217   1.10630   1.11566   1.13515
 Alpha virt. eigenvalues --    1.14816   1.15604   1.16327   1.17830   1.18195
 Alpha virt. eigenvalues --    1.19325   1.20050   1.21010   1.22184   1.25058
 Alpha virt. eigenvalues --    1.25364   1.26313   1.27202   1.27646   1.28468
 Alpha virt. eigenvalues --    1.30573   1.31531   1.32162   1.32462   1.33635
 Alpha virt. eigenvalues --    1.34450   1.36102   1.36752   1.39043   1.39852
 Alpha virt. eigenvalues --    1.42844   1.43607   1.45880   1.47116   1.48627
 Alpha virt. eigenvalues --    1.52644   1.53554   1.54628   1.55299   1.55777
 Alpha virt. eigenvalues --    1.55985   1.57469   1.57603   1.58698   1.58960
 Alpha virt. eigenvalues --    1.59409   1.59649   1.61876   1.61989   1.62786
 Alpha virt. eigenvalues --    1.63143   1.64835   1.65372   1.65927   1.66550
 Alpha virt. eigenvalues --    1.67464   1.68698   1.68796   1.69158   1.71176
 Alpha virt. eigenvalues --    1.72042   1.72592   1.72671   1.73391   1.75032
 Alpha virt. eigenvalues --    1.76033   1.76282   1.76440   1.76715   1.78213
 Alpha virt. eigenvalues --    1.79665   1.80000   1.80298   1.81874   1.82042
 Alpha virt. eigenvalues --    1.84487   1.85040   1.86425   1.87049   1.88182
 Alpha virt. eigenvalues --    1.88864   1.89887   1.90209   1.90448   1.92305
 Alpha virt. eigenvalues --    1.92987   1.93229   1.93969   1.95613   1.96496
 Alpha virt. eigenvalues --    1.96521   1.99752   2.00714   2.01345   2.02448
 Alpha virt. eigenvalues --    2.03541   2.03686   2.06203   2.06694   2.08443
 Alpha virt. eigenvalues --    2.09407   2.10582   2.11958   2.12400   2.13114
 Alpha virt. eigenvalues --    2.15514   2.16141   2.17613   2.18550   2.20657
 Alpha virt. eigenvalues --    2.21285   2.22264   2.22987   2.24694   2.25999
 Alpha virt. eigenvalues --    2.27907   2.28439   2.29238   2.29547   2.32053
 Alpha virt. eigenvalues --    2.32411   2.33687   2.35166   2.35996   2.39002
 Alpha virt. eigenvalues --    2.40998   2.44270   2.45119   2.47885   2.48538
 Alpha virt. eigenvalues --    2.49523   2.51275   2.52846   2.52976   2.56578
 Alpha virt. eigenvalues --    2.58428   2.59787   2.60551   2.60783   2.62745
 Alpha virt. eigenvalues --    2.63432   2.64009   2.64461   2.64763   2.65084
 Alpha virt. eigenvalues --    2.65482   2.66483   2.67193   2.67847   2.70266
 Alpha virt. eigenvalues --    2.70602   2.71498   2.72374   2.73175   2.75101
 Alpha virt. eigenvalues --    2.75758   2.76451   2.76638   2.77974   2.78763
 Alpha virt. eigenvalues --    2.80720   2.81042   2.82193   2.82780   2.85268
 Alpha virt. eigenvalues --    2.85716   2.86837   2.87603   2.88672   2.89611
 Alpha virt. eigenvalues --    2.90705   2.91813   2.95795   2.96008   2.96912
 Alpha virt. eigenvalues --    2.97373   2.97857   2.99460   3.00419   3.01782
 Alpha virt. eigenvalues --    3.05332   3.06587   3.08150   3.08991   3.10119
 Alpha virt. eigenvalues --    3.11038   3.12494   3.13072   3.14171   3.15926
 Alpha virt. eigenvalues --    3.16614   3.17640   3.19296   3.22863   3.26191
 Alpha virt. eigenvalues --    3.26819   3.30200   3.31698   3.33165   3.33912
 Alpha virt. eigenvalues --    3.35872   3.36987   3.39464   3.40212   3.42273
 Alpha virt. eigenvalues --    3.43793   3.46499   3.48300   3.59740   3.59942
 Alpha virt. eigenvalues --    3.70783   3.72407   3.73256   3.75668   3.80175
 Alpha virt. eigenvalues --    3.84077   3.94724   3.94791   3.94920   3.95228
 Alpha virt. eigenvalues --    3.98066   3.98553   3.98843   3.99403   3.99664
 Alpha virt. eigenvalues --    4.01699   4.02289   4.02483   4.03309   4.04472
 Alpha virt. eigenvalues --    4.07532   4.09086   4.09450   4.13207   4.14083
 Alpha virt. eigenvalues --    4.23374   4.24126   4.25028   4.27557   4.36942
 Alpha virt. eigenvalues --    4.39954   4.40255   4.47513   4.47635   4.51901
 Alpha virt. eigenvalues --    4.53072   4.89535   4.90490   4.98459   4.99000
 Alpha virt. eigenvalues --    5.17793   5.18940   5.26429   5.26789   5.46070
 Alpha virt. eigenvalues --    5.46507   5.60404   5.61423   5.84726   5.84970
 Alpha virt. eigenvalues --    6.12193   6.12428   7.61662   7.64284   7.67780
 Alpha virt. eigenvalues --    7.73140   7.78918  10.07339  10.15228  10.17043
 Alpha virt. eigenvalues --   10.29224  24.20003  24.20901  24.24022  24.24924
 Alpha virt. eigenvalues --   24.27938  24.28374  24.41840  24.42087  24.42862
 Alpha virt. eigenvalues --   24.43628  26.31418  26.57169  26.77320  32.99946
 Alpha virt. eigenvalues --   36.10127  36.11423  43.73447  43.74873  43.84420
 Alpha virt. eigenvalues --   50.48847  50.49820  50.60331  50.61437 185.53054
 Alpha virt. eigenvalues --  217.12101 982.32263
  Beta  occ. eigenvalues -- -325.38724-102.73156 -39.73195 -34.80541 -34.80353
  Beta  occ. eigenvalues --  -34.79643 -19.77488 -19.77403 -19.73579 -19.73418
  Beta  occ. eigenvalues --  -14.85673 -14.85658 -10.78304 -10.78215 -10.66914
  Beta  occ. eigenvalues --  -10.66892 -10.61341 -10.61281 -10.57896 -10.57882
  Beta  occ. eigenvalues --  -10.57387 -10.57358  -9.80797  -7.45724  -7.45588
  Beta  occ. eigenvalues --   -7.45585  -4.72403  -3.14837  -3.13845  -3.13632
  Beta  occ. eigenvalues --   -1.32380  -1.32259  -1.22537  -1.22308  -1.08551
  Beta  occ. eigenvalues --   -1.08289  -0.94147  -0.93993  -0.86221  -0.86016
  Beta  occ. eigenvalues --   -0.84558  -0.80348  -0.80313  -0.75927  -0.75762
  Beta  occ. eigenvalues --   -0.70158  -0.70017  -0.67582  -0.65824  -0.65344
  Beta  occ. eigenvalues --   -0.64981  -0.60049  -0.59540  -0.59458  -0.58847
  Beta  occ. eigenvalues --   -0.58143  -0.57256  -0.55368  -0.54355  -0.53750
  Beta  occ. eigenvalues --   -0.53386  -0.52726  -0.52237  -0.52065  -0.50833
  Beta  occ. eigenvalues --   -0.50650  -0.50188  -0.48127  -0.47936  -0.46350
  Beta  occ. eigenvalues --   -0.46254  -0.45442  -0.45338  -0.44755  -0.44503
  Beta  occ. eigenvalues --   -0.43926  -0.43567  -0.41483  -0.41426  -0.41161
  Beta  occ. eigenvalues --   -0.40743  -0.40404  -0.39583  -0.33771  -0.33087
  Beta  occ. eigenvalues --   -0.33044
  Beta virt. eigenvalues --   -0.03832  -0.00732   0.00473   0.00537   0.01602
  Beta virt. eigenvalues --    0.01641   0.02433   0.02649   0.02816   0.03545
  Beta virt. eigenvalues --    0.04293   0.04445   0.04615   0.05037   0.05252
  Beta virt. eigenvalues --    0.05901   0.06604   0.06732   0.06785   0.06855
  Beta virt. eigenvalues --    0.07410   0.08180   0.08408   0.09079   0.09564
  Beta virt. eigenvalues --    0.09751   0.10089   0.10419   0.10765   0.10958
  Beta virt. eigenvalues --    0.11304   0.11345   0.11945   0.12591   0.12912
  Beta virt. eigenvalues --    0.13344   0.13491   0.13566   0.13922   0.14091
  Beta virt. eigenvalues --    0.14188   0.14929   0.15074   0.15213   0.15365
  Beta virt. eigenvalues --    0.15623   0.15681   0.16053   0.16252   0.16410
  Beta virt. eigenvalues --    0.16606   0.16866   0.17304   0.17440   0.17502
  Beta virt. eigenvalues --    0.18065   0.18400   0.18791   0.19121   0.19220
  Beta virt. eigenvalues --    0.19581   0.19872   0.20163   0.20231   0.20451
  Beta virt. eigenvalues --    0.20773   0.20946   0.21047   0.21538   0.21911
  Beta virt. eigenvalues --    0.22204   0.22566   0.23270   0.23958   0.24341
  Beta virt. eigenvalues --    0.24552   0.24661   0.24881   0.25607   0.25901
  Beta virt. eigenvalues --    0.26344   0.26591   0.26756   0.27084   0.27599
  Beta virt. eigenvalues --    0.27914   0.28255   0.28351   0.28607   0.29157
  Beta virt. eigenvalues --    0.29505   0.29648   0.30387   0.30693   0.31222
  Beta virt. eigenvalues --    0.31253   0.31673   0.32108   0.32717   0.33317
  Beta virt. eigenvalues --    0.33448   0.33684   0.34019   0.34279   0.34711
  Beta virt. eigenvalues --    0.35142   0.35348   0.36138   0.36396   0.37100
  Beta virt. eigenvalues --    0.37361   0.37570   0.38030   0.38528   0.39202
  Beta virt. eigenvalues --    0.39454   0.39596   0.40171   0.40847   0.41540
  Beta virt. eigenvalues --    0.42156   0.42294   0.42986   0.43387   0.43875
  Beta virt. eigenvalues --    0.44435   0.45405   0.45513   0.46755   0.46983
  Beta virt. eigenvalues --    0.47350   0.48491   0.48866   0.49064   0.50438
  Beta virt. eigenvalues --    0.50865   0.51076   0.52643   0.53026   0.53462
  Beta virt. eigenvalues --    0.53779   0.53858   0.54525   0.56178   0.56614
  Beta virt. eigenvalues --    0.56975   0.57942   0.59303   0.59495   0.60643
  Beta virt. eigenvalues --    0.61392   0.61934   0.62240   0.62327   0.63096
  Beta virt. eigenvalues --    0.63748   0.64251   0.64390   0.65442   0.67726
  Beta virt. eigenvalues --    0.68540   0.69643   0.70530   0.71054   0.71149
  Beta virt. eigenvalues --    0.71790   0.72055   0.72583   0.73349   0.74413
  Beta virt. eigenvalues --    0.74727   0.75148   0.75362   0.75940   0.76345
  Beta virt. eigenvalues --    0.76608   0.76946   0.78006   0.78348   0.79157
  Beta virt. eigenvalues --    0.79877   0.80268   0.80351   0.80965   0.81412
  Beta virt. eigenvalues --    0.81755   0.82112   0.83175   0.83687   0.83882
  Beta virt. eigenvalues --    0.84421   0.85790   0.85996   0.86935   0.87964
  Beta virt. eigenvalues --    0.88573   0.89802   0.91620   0.92284   0.94423
  Beta virt. eigenvalues --    0.95453   0.95965   0.97097   0.98818   0.99844
  Beta virt. eigenvalues --    1.01268   1.02024   1.03076   1.06097   1.06533
  Beta virt. eigenvalues --    1.07898   1.08569   1.10258   1.10701   1.11616
  Beta virt. eigenvalues --    1.13583   1.14852   1.15805   1.16396   1.17887
  Beta virt. eigenvalues --    1.18233   1.19345   1.20062   1.21043   1.22352
  Beta virt. eigenvalues --    1.25129   1.25543   1.26369   1.27265   1.27741
  Beta virt. eigenvalues --    1.28525   1.30613   1.31558   1.32204   1.32502
  Beta virt. eigenvalues --    1.33670   1.34481   1.36152   1.36786   1.39093
  Beta virt. eigenvalues --    1.40588   1.42934   1.43737   1.45969   1.47164
  Beta virt. eigenvalues --    1.48678   1.52784   1.53583   1.54700   1.55339
  Beta virt. eigenvalues --    1.55885   1.56016   1.57518   1.57668   1.58708
  Beta virt. eigenvalues --    1.59060   1.59438   1.59745   1.61953   1.62057
  Beta virt. eigenvalues --    1.62838   1.63219   1.65228   1.65468   1.66603
  Beta virt. eigenvalues --    1.66706   1.67566   1.68719   1.68836   1.69267
  Beta virt. eigenvalues --    1.71209   1.72115   1.72610   1.72718   1.73493
  Beta virt. eigenvalues --    1.75107   1.76183   1.76371   1.76499   1.76735
  Beta virt. eigenvalues --    1.78265   1.79703   1.80046   1.80351   1.81923
  Beta virt. eigenvalues --    1.82134   1.84561   1.85111   1.86531   1.87088
  Beta virt. eigenvalues --    1.88214   1.88956   1.90041   1.90253   1.90507
  Beta virt. eigenvalues --    1.92405   1.93073   1.93334   1.94325   1.95728
  Beta virt. eigenvalues --    1.96801   1.96911   1.99882   2.00808   2.01530
  Beta virt. eigenvalues --    2.02591   2.03649   2.03728   2.06336   2.06782
  Beta virt. eigenvalues --    2.08540   2.09488   2.10708   2.12071   2.12548
  Beta virt. eigenvalues --    2.13480   2.15566   2.16278   2.17640   2.18652
  Beta virt. eigenvalues --    2.20774   2.21550   2.22409   2.23269   2.24771
  Beta virt. eigenvalues --    2.26034   2.28265   2.28506   2.29323   2.29602
  Beta virt. eigenvalues --    2.33528   2.33918   2.34071   2.35264   2.36186
  Beta virt. eigenvalues --    2.39076   2.41372   2.44313   2.45174   2.47947
  Beta virt. eigenvalues --    2.48778   2.49552   2.52647   2.52892   2.53084
  Beta virt. eigenvalues --    2.56689   2.58445   2.59907   2.60719   2.60892
  Beta virt. eigenvalues --    2.62814   2.63441   2.64024   2.64483   2.64786
  Beta virt. eigenvalues --    2.65231   2.65510   2.66527   2.67232   2.67946
  Beta virt. eigenvalues --    2.70362   2.70705   2.71846   2.72482   2.73251
  Beta virt. eigenvalues --    2.75190   2.75779   2.76522   2.76668   2.78035
  Beta virt. eigenvalues --    2.78897   2.80777   2.81119   2.82215   2.82812
  Beta virt. eigenvalues --    2.85298   2.85750   2.86861   2.87658   2.88737
  Beta virt. eigenvalues --    2.89637   2.90832   2.91879   2.95868   2.96119
  Beta virt. eigenvalues --    2.96999   2.97465   2.97909   2.99537   3.00608
  Beta virt. eigenvalues --    3.01869   3.05725   3.06660   3.08206   3.09069
  Beta virt. eigenvalues --    3.10200   3.11079   3.12574   3.13109   3.14254
  Beta virt. eigenvalues --    3.16337   3.16640   3.17823   3.19348   3.22916
  Beta virt. eigenvalues --    3.26294   3.26885   3.30293   3.31804   3.33193
  Beta virt. eigenvalues --    3.33937   3.35939   3.37145   3.39562   3.40278
  Beta virt. eigenvalues --    3.42328   3.43902   3.46609   3.48407   3.59777
  Beta virt. eigenvalues --    3.59983   3.70861   3.72531   3.73413   3.75866
  Beta virt. eigenvalues --    3.80371   3.84178   3.94731   3.94803   3.94931
  Beta virt. eigenvalues --    3.95237   3.98233   3.98564   3.98860   3.99463
  Beta virt. eigenvalues --    3.99987   4.02166   4.02695   4.03303   4.04361
  Beta virt. eigenvalues --    4.06367   4.09217   4.09614   4.11441   4.17124
  Beta virt. eigenvalues --    4.18311   4.24235   4.24657   4.25190   4.27999
  Beta virt. eigenvalues --    4.38035   4.40220   4.41375   4.47540   4.47783
  Beta virt. eigenvalues --    4.52066   4.53316   4.89660   4.90614   4.98577
  Beta virt. eigenvalues --    4.99109   5.17791   5.18937   5.26548   5.26913
  Beta virt. eigenvalues --    5.46370   5.46846   5.60448   5.61465   5.84790
  Beta virt. eigenvalues --    5.85023   6.12325   6.12545   7.63653   7.65792
  Beta virt. eigenvalues --    7.70005   7.75173   7.89906  10.07424  10.17786
  Beta virt. eigenvalues --   10.19636  10.33258  24.20001  24.20900  24.24020
  Beta virt. eigenvalues --   24.24921  24.27939  24.28375  24.41842  24.42088
  Beta virt. eigenvalues --   24.42862  24.43629  26.31417  26.57168  26.77319
  Beta virt. eigenvalues --   33.02888  36.10304  36.11601  43.75630  43.76727
  Beta virt. eigenvalues --   43.87507  50.48875  50.49851  50.60436  50.61542
  Beta virt. eigenvalues --  185.54092 217.12100 982.32457
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   17.305847  -4.329416  -0.552930  -0.064753   0.033543  -0.042003
     2  C   -4.329416   8.326765  -0.025631   0.038334  -0.082801   0.064188
     3  C   -0.552930  -0.025631   6.089952   0.383603   0.414216   0.383095
     4  H   -0.064753   0.038334   0.383603   0.551471  -0.015968  -0.046423
     5  H    0.033543  -0.082801   0.414216  -0.015968   0.538152  -0.040650
     6  H   -0.042003   0.064188   0.383095  -0.046423  -0.040650   0.540065
     7  C    0.583302  -0.495401  -0.392111  -0.010882  -0.003555  -0.014763
     8  H   -0.096435  -0.051387   0.038293  -0.003778   0.005477  -0.003327
     9  H    0.066386   0.068081  -0.030102  -0.000456   0.002236   0.004189
    10  H   -0.067427  -0.041510   0.015502  -0.000915  -0.003394   0.006840
    11  C   -4.765319   0.973596   0.481301   0.027735   0.003824  -0.029707
    12  O   -0.070607   0.074875   0.002089   0.000613   0.000153   0.001513
    13  N   -1.911654   0.587826   0.193210  -0.005827  -0.001895   0.008640
    14  H   -0.061331   0.021410   0.001991  -0.001262  -0.000342   0.000489
    15  H    0.055895   0.022415  -0.044122   0.001100   0.000926  -0.000754
    16  Cu   0.171280   0.004492  -0.098481   0.004827  -0.003623  -0.001645
    17  H   -0.000907  -0.000476  -0.000008   0.000000   0.000001   0.000003
    18  H   -0.000303   0.000018   0.000008   0.000001   0.000000   0.000000
    19  H    0.000323  -0.000001  -0.000004   0.000000   0.000000   0.000000
    20  C    0.000880   0.000714  -0.000041   0.000007   0.000000  -0.000004
    21  C   -0.014319   0.002874   0.000756  -0.000037   0.000011   0.000025
    22  H   -0.001134  -0.000221   0.000002   0.000000   0.000000   0.000000
    23  C   -0.010275   0.001904   0.000210  -0.000015   0.000003   0.000024
    24  H    0.005263  -0.000103  -0.000254   0.000000  -0.000009  -0.000008
    25  O   -0.003016   0.000407   0.000014   0.000001   0.000000   0.000003
    26  C    0.021726  -0.024686  -0.001226   0.000036   0.000023   0.000086
    27  H    0.000128   0.000003  -0.000001   0.000000   0.000000   0.000000
    28  N    0.077534   0.006567  -0.005183   0.000037  -0.000022  -0.000407
    29  C    0.101844   0.014123  -0.004847   0.000322  -0.000049  -0.000400
    30  O   -0.013954   0.003937  -0.000714  -0.000006  -0.000007   0.000033
    31  H   -0.001074   0.000166  -0.000036   0.000003   0.000000  -0.000004
    32  H   -0.000693   0.000165   0.000006   0.000000   0.000000   0.000000
    33  Cl  -0.006606   0.004167   0.002876  -0.000237   0.000151   0.000082
    34  H   -0.058306   0.550095  -0.059671  -0.008464  -0.016730   0.012015
    35  H    0.833555  -0.193444  -0.096009  -0.001412   0.003114  -0.002076
    36  O   -0.077126   0.002828   0.061538  -0.000720   0.002868  -0.013990
    37  H   -0.096133   0.015423  -0.009747   0.000878  -0.000372  -0.001817
    38  H    0.004251  -0.001745  -0.000458  -0.000011   0.000014  -0.000009
    39  H    0.043372  -0.013725  -0.000331  -0.000148   0.000035   0.000038
    40  H   -0.017609   0.005722   0.001696   0.000004   0.000010   0.000017
               7          8          9         10         11         12
     1  C    0.583302  -0.096435   0.066386  -0.067427  -4.765319  -0.070607
     2  C   -0.495401  -0.051387   0.068081  -0.041510   0.973596   0.074875
     3  C   -0.392111   0.038293  -0.030102   0.015502   0.481301   0.002089
     4  H   -0.010882  -0.003778  -0.000456  -0.000915   0.027735   0.000613
     5  H   -0.003555   0.005477   0.002236  -0.003394   0.003824   0.000153
     6  H   -0.014763  -0.003327   0.004189   0.006840  -0.029707   0.001513
     7  C    6.362568   0.288717   0.354569   0.407105  -0.510840  -0.018426
     8  H    0.288717   0.670163  -0.062979  -0.024229   0.135643   0.000644
     9  H    0.354569  -0.062979   0.536883  -0.025805  -0.090230   0.002198
    10  H    0.407105  -0.024229  -0.025805   0.502527   0.024337   0.000314
    11  C   -0.510840   0.135643  -0.090230   0.024337   8.946194   0.320216
    12  O   -0.018426   0.000644   0.002198   0.000314   0.320216   7.860521
    13  N    0.005301   0.036013  -0.041890   0.025126   0.621764  -0.051409
    14  H    0.012151  -0.000139  -0.000718   0.000634  -0.040661   0.002375
    15  H    0.008571  -0.013986   0.007023  -0.004616  -0.039096  -0.011709
    16  Cu   0.056378   0.003562   0.016980  -0.006216  -0.618126   0.292069
    17  H   -0.000211   0.000298  -0.000011  -0.000008   0.002467  -0.000042
    18  H   -0.000017   0.000005  -0.000001   0.000000   0.000312   0.000005
    19  H    0.000016  -0.000014   0.000002   0.000000  -0.000317   0.000055
    20  C    0.000230  -0.000397   0.000012   0.000008  -0.006019  -0.000622
    21  C    0.000953  -0.000499  -0.000197   0.000155   0.021714   0.006637
    22  H   -0.000213   0.000278  -0.000014  -0.000011   0.002787  -0.000371
    23  C   -0.000984   0.001980  -0.000249   0.000001   0.006161   0.002065
    24  H    0.001659  -0.002781   0.000266   0.000013  -0.011796   0.000200
    25  O   -0.000040   0.000028  -0.000014   0.000002   0.000937  -0.000055
    26  C   -0.008025   0.005994  -0.000563  -0.001003   0.055026  -0.034723
    27  H    0.000006  -0.000011   0.000000   0.000000  -0.000136  -0.000008
    28  N    0.013891  -0.008220   0.001134   0.000188  -0.117083   0.002731
    29  C    0.007503  -0.015135   0.003004   0.000267  -0.174223  -0.020949
    30  O    0.001964   0.000131  -0.000190   0.000038  -0.029760  -0.011906
    31  H   -0.000053  -0.000113   0.000042   0.000002   0.000145  -0.000185
    32  H    0.000002   0.000015  -0.000010   0.000005   0.000005   0.000071
    33  Cl  -0.015151   0.027943  -0.003864   0.001625   0.124192  -0.034636
    34  H   -0.067281  -0.022201   0.014700  -0.001466  -0.072090   0.000220
    35  H    0.051080   0.003111  -0.000430  -0.006276  -0.208924  -0.019905
    36  O   -0.052526  -0.003380   0.007253   0.000570   0.406376  -0.108624
    37  H   -0.001364   0.002627  -0.002324   0.000355   0.086124  -0.009471
    38  H   -0.000212   0.000322   0.000083  -0.000064   0.003417  -0.001271
    39  H   -0.001592   0.002386   0.000299  -0.000343  -0.000027   0.000086
    40  H   -0.000565   0.000611  -0.000270   0.000169   0.007682   0.002293
              13         14         15         16         17         18
     1  C   -1.911654  -0.061331   0.055895   0.171280  -0.000907  -0.000303
     2  C    0.587826   0.021410   0.022415   0.004492  -0.000476   0.000018
     3  C    0.193210   0.001991  -0.044122  -0.098481  -0.000008   0.000008
     4  H   -0.005827  -0.001262   0.001100   0.004827   0.000000   0.000001
     5  H   -0.001895  -0.000342   0.000926  -0.003623   0.000001   0.000000
     6  H    0.008640   0.000489  -0.000754  -0.001645   0.000003   0.000000
     7  C    0.005301   0.012151   0.008571   0.056378  -0.000211  -0.000017
     8  H    0.036013  -0.000139  -0.013986   0.003562   0.000298   0.000005
     9  H   -0.041890  -0.000718   0.007023   0.016980  -0.000011  -0.000001
    10  H    0.025126   0.000634  -0.004616  -0.006216  -0.000008   0.000000
    11  C    0.621764  -0.040661  -0.039096  -0.618126   0.002467   0.000312
    12  O   -0.051409   0.002375  -0.011709   0.292069  -0.000042   0.000005
    13  N    7.106262   0.383444   0.305079  -0.180964   0.000513  -0.000020
    14  H    0.383444   0.361811  -0.025198  -0.008101  -0.000423   0.000111
    15  H    0.305079  -0.025198   0.403213  -0.019119   0.000977  -0.000172
    16  Cu  -0.180964  -0.008101  -0.019119  30.734273   0.023349   0.004878
    17  H    0.000513  -0.000423   0.000977   0.023349   0.527090  -0.008906
    18  H   -0.000020   0.000111  -0.000172   0.004878  -0.008906   0.552755
    19  H   -0.000252  -0.000084   0.000038  -0.000339   0.011131  -0.046089
    20  C   -0.003012   0.000629   0.000260  -0.110862  -0.067237   0.388060
    21  C    0.026624  -0.003602  -0.011685  -0.087687   0.559487   0.022307
    22  H    0.000208  -0.000047   0.000418   0.011113   0.014528  -0.001031
    23  C    0.007659   0.000190  -0.004007   0.148744  -0.064381  -0.008216
    24  H   -0.003568  -0.000219   0.001070   0.003997  -0.023377  -0.003071
    25  O    0.001195   0.000272   0.000048  -0.043795   0.002199  -0.001937
    26  C   -0.056638   0.002456   0.047673   0.397356  -0.053871  -0.053053
    27  H   -0.000011   0.000019   0.000031  -0.004628  -0.015176  -0.016321
    28  N   -0.039951   0.009461  -0.005568  -0.377381  -0.046551  -0.005254
    29  C   -0.047148   0.004955   0.011131  -0.861443  -0.077131   0.024640
    30  O    0.000048   0.001583  -0.000437   0.282019   0.000038   0.000828
    31  H    0.000142   0.000024   0.000279   0.005561  -0.001259   0.001115
    32  H    0.000260   0.000098  -0.000320  -0.006775  -0.001848  -0.000656
    33  Cl   0.049790   0.003583   0.043169  -0.788983   0.000099  -0.000608
    34  H   -0.041688   0.000483  -0.000040   0.026716  -0.000033  -0.000001
    35  H   -0.132862  -0.009540   0.012356   0.001222   0.000053  -0.000052
    36  O    0.008880  -0.000409  -0.002208  -0.051326  -0.000007   0.000001
    37  H   -0.000395  -0.001111   0.000588   0.003083   0.000011   0.000000
    38  H   -0.001153  -0.000530   0.004532   0.013302  -0.005986  -0.001192
    39  H   -0.013519  -0.000733   0.002759  -0.020544   0.000407   0.000170
    40  H    0.016241  -0.004225  -0.009726   0.047187  -0.001657  -0.001084
              19         20         21         22         23         24
     1  C    0.000323   0.000880  -0.014319  -0.001134  -0.010275   0.005263
     2  C   -0.000001   0.000714   0.002874  -0.000221   0.001904  -0.000103
     3  C   -0.000004  -0.000041   0.000756   0.000002   0.000210  -0.000254
     4  H    0.000000   0.000007  -0.000037   0.000000  -0.000015   0.000000
     5  H    0.000000   0.000000   0.000011   0.000000   0.000003  -0.000009
     6  H    0.000000  -0.000004   0.000025   0.000000   0.000024  -0.000008
     7  C    0.000016   0.000230   0.000953  -0.000213  -0.000984   0.001659
     8  H   -0.000014  -0.000397  -0.000499   0.000278   0.001980  -0.002781
     9  H    0.000002   0.000012  -0.000197  -0.000014  -0.000249   0.000266
    10  H    0.000000   0.000008   0.000155  -0.000011   0.000001   0.000013
    11  C   -0.000317  -0.006019   0.021714   0.002787   0.006161  -0.011796
    12  O    0.000055  -0.000622   0.006637  -0.000371   0.002065   0.000200
    13  N   -0.000252  -0.003012   0.026624   0.000208   0.007659  -0.003568
    14  H   -0.000084   0.000629  -0.003602  -0.000047   0.000190  -0.000219
    15  H    0.000038   0.000260  -0.011685   0.000418  -0.004007   0.001070
    16  Cu  -0.000339  -0.110862  -0.087687   0.011113   0.148744   0.003997
    17  H    0.011131  -0.067237   0.559487   0.014528  -0.064381  -0.023377
    18  H   -0.046089   0.388060   0.022307  -0.001031  -0.008216  -0.003071
    19  H    0.538843   0.383563   0.070604   0.004716  -0.014046  -0.003259
    20  C    0.383563   6.087356  -0.076890  -0.023955  -0.376193   0.034742
    21  C    0.070604  -0.076890   8.388499   0.067094  -0.432216  -0.077747
    22  H    0.004716  -0.023955   0.067094   0.530852   0.357839  -0.062278
    23  C   -0.014046  -0.376193  -0.432216   0.357839   6.279449   0.321854
    24  H   -0.003259   0.034742  -0.077747  -0.062278   0.321854   0.668157
    25  O   -0.013534   0.065976   0.006157   0.006531  -0.055687  -0.002810
    26  C   -0.043843  -0.430650  -4.386979   0.068198   0.385737  -0.054518
    27  H   -0.039384   0.413745  -0.086117   0.002347  -0.003943   0.004857
    28  N    0.006903   0.180404   0.549267  -0.039376   0.003623   0.021227
    29  C   -0.034371   0.418256   0.976542  -0.091594  -0.369193   0.093050
    30  O    0.001262  -0.000571   0.055495   0.003714  -0.020138   0.000564
    31  H   -0.002120  -0.012106   0.018818  -0.002866   0.002360   0.002045
    32  H    0.006930   0.016350  -0.045128  -0.024734   0.404277  -0.023586
    33  Cl   0.000570   0.007430   0.039834  -0.003947  -0.045007   0.030167
    34  H    0.000005   0.000011  -0.000115  -0.000023  -0.000113   0.000341
    35  H    0.000021  -0.000241   0.000608   0.000014  -0.000314   0.000284
    36  O    0.000003   0.000012   0.000316  -0.000015  -0.000038   0.000024
    37  H   -0.000001  -0.000048   0.000140   0.000044  -0.000086  -0.000096
    38  H   -0.003463  -0.103862  -0.166645   0.001080   0.041622   0.000455
    39  H   -0.000537  -0.045242   0.033152   0.004200   0.006437  -0.005686
    40  H    0.001245   0.010482   0.056585  -0.001681   0.009181   0.003773
              25         26         27         28         29         30
     1  C   -0.003016   0.021726   0.000128   0.077534   0.101844  -0.013954
     2  C    0.000407  -0.024686   0.000003   0.006567   0.014123   0.003937
     3  C    0.000014  -0.001226  -0.000001  -0.005183  -0.004847  -0.000714
     4  H    0.000001   0.000036   0.000000   0.000037   0.000322  -0.000006
     5  H    0.000000   0.000023   0.000000  -0.000022  -0.000049  -0.000007
     6  H    0.000003   0.000086   0.000000  -0.000407  -0.000400   0.000033
     7  C   -0.000040  -0.008025   0.000006   0.013891   0.007503   0.001964
     8  H    0.000028   0.005994  -0.000011  -0.008220  -0.015135   0.000131
     9  H   -0.000014  -0.000563   0.000000   0.001134   0.003004  -0.000190
    10  H    0.000002  -0.001003   0.000000   0.000188   0.000267   0.000038
    11  C    0.000937   0.055026  -0.000136  -0.117083  -0.174223  -0.029760
    12  O   -0.000055  -0.034723  -0.000008   0.002731  -0.020949  -0.011906
    13  N    0.001195  -0.056638  -0.000011  -0.039951  -0.047148   0.000048
    14  H    0.000272   0.002456   0.000019   0.009461   0.004955   0.001583
    15  H    0.000048   0.047673   0.000031  -0.005568   0.011131  -0.000437
    16  Cu  -0.043795   0.397356  -0.004628  -0.377381  -0.861443   0.282019
    17  H    0.002199  -0.053871  -0.015176  -0.046551  -0.077131   0.000038
    18  H   -0.001937  -0.053053  -0.016321  -0.005254   0.024640   0.000828
    19  H   -0.013534  -0.043843  -0.039384   0.006903  -0.034371   0.001262
    20  C    0.065976  -0.430650   0.413745   0.180404   0.418256  -0.000571
    21  C    0.006157  -4.386979  -0.086117   0.549267   0.976542   0.055495
    22  H    0.006531   0.068198   0.002347  -0.039376  -0.091594   0.003714
    23  C   -0.055687   0.385737  -0.003943   0.003623  -0.369193  -0.020138
    24  H   -0.002810  -0.054518   0.004857   0.021227   0.093050   0.000564
    25  O    7.743506  -0.095525   0.002948   0.006460   0.412926  -0.112144
    26  C   -0.095525  17.406238   0.038463  -1.940180  -4.506788  -0.013463
    27  H    0.002948   0.038463   0.536401  -0.002272   0.003490   0.000182
    28  N    0.006460  -1.940180  -0.002272   7.147810   0.716334  -0.062519
    29  C    0.412926  -4.506788   0.003490   0.716334   8.502451   0.313803
    30  O   -0.112144  -0.013463   0.000182  -0.062519   0.313803   7.879626
    31  H    0.248899  -0.096823  -0.000459   0.000799   0.076023  -0.008561
    32  H    0.000330  -0.067627  -0.003366   0.025161   0.028310  -0.000120
    33  Cl   0.003096  -0.092491   0.000303   0.107950   0.224064  -0.026454
    34  H   -0.000008  -0.001132   0.000001   0.001052   0.001192   0.000046
    35  H   -0.000412   0.000368   0.000018   0.004422   0.002629  -0.000124
    36  O   -0.000017  -0.002850   0.000000   0.001031   0.001190   0.000041
    37  H   -0.000081  -0.000406  -0.000001  -0.000249  -0.000514  -0.000169
    38  H   -0.008788   0.795006   0.002963  -0.136459  -0.184475  -0.018632
    39  H   -0.003193   0.014561   0.001375   0.339965  -0.022075  -0.005458
    40  H   -0.000478  -0.159419  -0.000591   0.397049  -0.026621   0.001683
              31         32         33         34         35         36
     1  C   -0.001074  -0.000693  -0.006606  -0.058306   0.833555  -0.077126
     2  C    0.000166   0.000165   0.004167   0.550095  -0.193444   0.002828
     3  C   -0.000036   0.000006   0.002876  -0.059671  -0.096009   0.061538
     4  H    0.000003   0.000000  -0.000237  -0.008464  -0.001412  -0.000720
     5  H    0.000000   0.000000   0.000151  -0.016730   0.003114   0.002868
     6  H   -0.000004   0.000000   0.000082   0.012015  -0.002076  -0.013990
     7  C   -0.000053   0.000002  -0.015151  -0.067281   0.051080  -0.052526
     8  H   -0.000113   0.000015   0.027943  -0.022201   0.003111  -0.003380
     9  H    0.000042  -0.000010  -0.003864   0.014700  -0.000430   0.007253
    10  H    0.000002   0.000005   0.001625  -0.001466  -0.006276   0.000570
    11  C    0.000145   0.000005   0.124192  -0.072090  -0.208924   0.406376
    12  O   -0.000185   0.000071  -0.034636   0.000220  -0.019905  -0.108624
    13  N    0.000142   0.000260   0.049790  -0.041688  -0.132862   0.008880
    14  H    0.000024   0.000098   0.003583   0.000483  -0.009540  -0.000409
    15  H    0.000279  -0.000320   0.043169  -0.000040   0.012356  -0.002208
    16  Cu   0.005561  -0.006775  -0.788983   0.026716   0.001222  -0.051326
    17  H   -0.001259  -0.001848   0.000099  -0.000033   0.000053  -0.000007
    18  H    0.001115  -0.000656  -0.000608  -0.000001  -0.000052   0.000001
    19  H   -0.002120   0.006930   0.000570   0.000005   0.000021   0.000003
    20  C   -0.012106   0.016350   0.007430   0.000011  -0.000241   0.000012
    21  C    0.018818  -0.045128   0.039834  -0.000115   0.000608   0.000316
    22  H   -0.002866  -0.024734  -0.003947  -0.000023   0.000014  -0.000015
    23  C    0.002360   0.404277  -0.045007  -0.000113  -0.000314  -0.000038
    24  H    0.002045  -0.023586   0.030167   0.000341   0.000284   0.000024
    25  O    0.248899   0.000330   0.003096  -0.000008  -0.000412  -0.000017
    26  C   -0.096823  -0.067627  -0.092491  -0.001132   0.000368  -0.002850
    27  H   -0.000459  -0.003366   0.000303   0.000001   0.000018   0.000000
    28  N    0.000799   0.025161   0.107950   0.001052   0.004422   0.001031
    29  C    0.076023   0.028310   0.224064   0.001192   0.002629   0.001190
    30  O   -0.008561  -0.000120  -0.026454   0.000046  -0.000124   0.000041
    31  H    0.392485   0.000513   0.000582  -0.000001  -0.000015  -0.000084
    32  H    0.000513   0.503926   0.001716  -0.000003  -0.000042   0.000002
    33  Cl   0.000582   0.001716  18.035221  -0.002149  -0.001662   0.004616
    34  H   -0.000001  -0.000003  -0.002149   0.526280  -0.008876   0.001614
    35  H   -0.000015  -0.000042  -0.001662  -0.008876   0.447490  -0.011861
    36  O   -0.000084   0.000002   0.004616   0.001614  -0.011861   7.735712
    37  H    0.000078   0.000000   0.000306  -0.001117   0.005069   0.248668
    38  H    0.004651  -0.006695   0.000540   0.000016   0.001113  -0.000372
    39  H    0.000798  -0.004671   0.041479   0.000185   0.003483   0.000013
    40  H   -0.001009   0.001101  -0.012163   0.000032  -0.001404   0.000290
              37         38         39         40
     1  C   -0.096133   0.004251   0.043372  -0.017609
     2  C    0.015423  -0.001745  -0.013725   0.005722
     3  C   -0.009747  -0.000458  -0.000331   0.001696
     4  H    0.000878  -0.000011  -0.000148   0.000004
     5  H   -0.000372   0.000014   0.000035   0.000010
     6  H   -0.001817  -0.000009   0.000038   0.000017
     7  C   -0.001364  -0.000212  -0.001592  -0.000565
     8  H    0.002627   0.000322   0.002386   0.000611
     9  H   -0.002324   0.000083   0.000299  -0.000270
    10  H    0.000355  -0.000064  -0.000343   0.000169
    11  C    0.086124   0.003417  -0.000027   0.007682
    12  O   -0.009471  -0.001271   0.000086   0.002293
    13  N   -0.000395  -0.001153  -0.013519   0.016241
    14  H   -0.001111  -0.000530  -0.000733  -0.004225
    15  H    0.000588   0.004532   0.002759  -0.009726
    16  Cu   0.003083   0.013302  -0.020544   0.047187
    17  H    0.000011  -0.005986   0.000407  -0.001657
    18  H    0.000000  -0.001192   0.000170  -0.001084
    19  H   -0.000001  -0.003463  -0.000537   0.001245
    20  C   -0.000048  -0.103862  -0.045242   0.010482
    21  C    0.000140  -0.166645   0.033152   0.056585
    22  H    0.000044   0.001080   0.004200  -0.001681
    23  C   -0.000086   0.041622   0.006437   0.009181
    24  H   -0.000096   0.000455  -0.005686   0.003773
    25  O   -0.000081  -0.008788  -0.003193  -0.000478
    26  C   -0.000406   0.795006   0.014561  -0.159419
    27  H   -0.000001   0.002963   0.001375  -0.000591
    28  N   -0.000249  -0.136459   0.339965   0.397049
    29  C   -0.000514  -0.184475  -0.022075  -0.026621
    30  O   -0.000169  -0.018632  -0.005458   0.001683
    31  H    0.000078   0.004651   0.000798  -0.001009
    32  H    0.000000  -0.006695  -0.004671   0.001101
    33  Cl   0.000306   0.000540   0.041479  -0.012163
    34  H   -0.001117   0.000016   0.000185   0.000032
    35  H    0.005069   0.001113   0.003483  -0.001404
    36  O    0.248668  -0.000372   0.000013   0.000290
    37  H    0.392608   0.000070   0.000190  -0.000015
    38  H    0.000070   0.449272   0.018179  -0.017033
    39  H    0.000190   0.018179   0.405104  -0.037137
    40  H   -0.000015  -0.017033  -0.037137   0.375533
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.111422  -0.000842   0.018763  -0.001052  -0.000140   0.000603
     2  C   -0.000842   0.013505  -0.009905  -0.000603   0.000402   0.001043
     3  C    0.018763  -0.009905  -0.000735   0.000886  -0.000240  -0.000996
     4  H   -0.001052  -0.000603   0.000886  -0.000080  -0.000052   0.000049
     5  H   -0.000140   0.000402  -0.000240  -0.000052   0.000134   0.000052
     6  H    0.000603   0.001043  -0.000996   0.000049   0.000052  -0.000172
     7  C   -0.011569  -0.000355   0.004953  -0.000424  -0.000353   0.000100
     8  H    0.001607  -0.001310   0.000202   0.000013  -0.000058  -0.000022
     9  H   -0.003144   0.001090   0.000528  -0.000032   0.000009   0.000083
    10  H    0.001085  -0.000511  -0.000148  -0.000012  -0.000044  -0.000016
    11  C    0.124019  -0.007782  -0.012071   0.001501   0.000386  -0.000917
    12  O    0.005492  -0.005452   0.000746  -0.000038  -0.000020  -0.000040
    13  N    0.011984   0.000828  -0.004704   0.000304   0.000001  -0.000186
    14  H   -0.002057  -0.000287   0.000237  -0.000055  -0.000005   0.000032
    15  H   -0.003031   0.000322   0.000446  -0.000062  -0.000004   0.000021
    16  Cu  -0.033802   0.011453   0.002395  -0.000283   0.000031   0.000434
    17  H    0.000106  -0.000014   0.000000   0.000000   0.000000   0.000000
    18  H    0.000031   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000027   0.000001   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000384   0.000029   0.000001   0.000000   0.000000   0.000000
    21  C    0.000349  -0.000095   0.000019   0.000000   0.000000   0.000001
    22  H    0.000061  -0.000004  -0.000001   0.000000   0.000000   0.000000
    23  C    0.000289   0.000018  -0.000005   0.000001   0.000000   0.000000
    24  H    0.000006  -0.000009   0.000001   0.000000   0.000000   0.000000
    25  O   -0.000015   0.000012  -0.000001   0.000000   0.000000   0.000000
    26  C    0.006446   0.000524  -0.000323   0.000036   0.000002  -0.000032
    27  H    0.000003  -0.000001   0.000000   0.000000   0.000000   0.000000
    28  N   -0.004031  -0.000874   0.000404  -0.000041  -0.000003   0.000029
    29  C   -0.011633  -0.000116   0.000266  -0.000042  -0.000002   0.000036
    30  O   -0.002142   0.000692  -0.000067   0.000003   0.000000   0.000006
    31  H   -0.000116   0.000001   0.000000   0.000000   0.000000   0.000000
    32  H   -0.000021   0.000004   0.000000   0.000000   0.000000   0.000000
    33  Cl   0.001466  -0.000567  -0.000190   0.000006   0.000007  -0.000018
    34  H   -0.004300   0.003814  -0.000505  -0.000008   0.000058  -0.000006
    35  H   -0.001289   0.001267   0.000277  -0.000053   0.000031   0.000072
    36  O    0.000646  -0.002351   0.000219  -0.000036  -0.000027  -0.000035
    37  H    0.003663  -0.000482  -0.000019   0.000035   0.000008  -0.000019
    38  H    0.000154  -0.000017  -0.000006   0.000001   0.000000  -0.000002
    39  H    0.001357  -0.000199  -0.000002   0.000004   0.000000  -0.000002
    40  H    0.000187   0.000062  -0.000002   0.000003   0.000000  -0.000001
               7          8          9         10         11         12
     1  C   -0.011569   0.001607  -0.003144   0.001085   0.124019   0.005492
     2  C   -0.000355  -0.001310   0.001090  -0.000511  -0.007782  -0.005452
     3  C    0.004953   0.000202   0.000528  -0.000148  -0.012071   0.000746
     4  H   -0.000424   0.000013  -0.000032  -0.000012   0.001501  -0.000038
     5  H   -0.000353  -0.000058   0.000009  -0.000044   0.000386  -0.000020
     6  H    0.000100  -0.000022   0.000083  -0.000016  -0.000917  -0.000040
     7  C   -0.007048   0.000541  -0.000590  -0.000346   0.017793  -0.000539
     8  H    0.000541  -0.000124  -0.000010   0.000078  -0.001002   0.000304
     9  H   -0.000590  -0.000010  -0.000224   0.000075   0.002339   0.000028
    10  H   -0.000346   0.000078   0.000075  -0.000285   0.000290  -0.000062
    11  C    0.017793  -0.001002   0.002339   0.000290  -0.141705   0.008823
    12  O   -0.000539   0.000304   0.000028  -0.000062   0.008823   0.080801
    13  N    0.004933  -0.000243   0.000656  -0.000244  -0.035124  -0.019561
    14  H   -0.000612   0.000033  -0.000004  -0.000037   0.003520  -0.000448
    15  H   -0.001491  -0.000102  -0.000046  -0.000087   0.006169  -0.000632
    16  Cu  -0.003481  -0.000487  -0.000751   0.000274   0.026370  -0.026410
    17  H    0.000001   0.000001   0.000000   0.000000  -0.000040   0.000018
    18  H    0.000001   0.000000   0.000000   0.000000  -0.000041   0.000002
    19  H    0.000000   0.000000   0.000000   0.000000   0.000031   0.000008
    20  C   -0.000006   0.000000  -0.000001   0.000000   0.000301  -0.000079
    21  C   -0.000011   0.000019  -0.000006   0.000001   0.000137   0.000646
    22  H    0.000001   0.000000   0.000001   0.000000  -0.000071  -0.000022
    23  C    0.000043  -0.000004   0.000000   0.000002  -0.000784  -0.000048
    24  H    0.000003  -0.000013   0.000000   0.000001   0.000047   0.000030
    25  O    0.000002  -0.000002   0.000000   0.000000  -0.000129  -0.000180
    26  C    0.000499  -0.000140   0.000062   0.000001  -0.012813  -0.002696
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000002   0.000000
    28  N   -0.001068   0.000262  -0.000053  -0.000028   0.012230   0.003837
    29  C   -0.000918   0.000086  -0.000054  -0.000023   0.018867  -0.000596
    30  O    0.000032  -0.000066  -0.000007   0.000003  -0.001252  -0.008794
    31  H   -0.000010   0.000000   0.000000   0.000000   0.000245  -0.000105
    32  H    0.000001   0.000000   0.000000   0.000000  -0.000002   0.000000
    33  Cl  -0.000354   0.000405   0.000118  -0.000092   0.000431  -0.001907
    34  H   -0.000475  -0.000142  -0.000085   0.000123   0.000958  -0.000077
    35  H    0.000039  -0.000017  -0.000085   0.000083  -0.000201   0.000242
    36  O   -0.000315   0.000115  -0.000026  -0.000058   0.002418   0.000097
    37  H    0.000433  -0.000006   0.000042   0.000017  -0.004135   0.000652
    38  H   -0.000015  -0.000004   0.000003  -0.000001   0.000019  -0.000074
    39  H    0.000134  -0.000022   0.000003   0.000005  -0.001366   0.000313
    40  H    0.000087   0.000013  -0.000002   0.000006  -0.000713   0.000182
              13         14         15         16         17         18
     1  C    0.011984  -0.002057  -0.003031  -0.033802   0.000106   0.000031
     2  C    0.000828  -0.000287   0.000322   0.011453  -0.000014   0.000000
     3  C   -0.004704   0.000237   0.000446   0.002395   0.000000   0.000000
     4  H    0.000304  -0.000055  -0.000062  -0.000283   0.000000   0.000000
     5  H    0.000001  -0.000005  -0.000004   0.000031   0.000000   0.000000
     6  H   -0.000186   0.000032   0.000021   0.000434   0.000000   0.000000
     7  C    0.004933  -0.000612  -0.001491  -0.003481   0.000001   0.000001
     8  H   -0.000243   0.000033  -0.000102  -0.000487   0.000001   0.000000
     9  H    0.000656  -0.000004  -0.000046  -0.000751   0.000000   0.000000
    10  H   -0.000244  -0.000037  -0.000087   0.000274   0.000000   0.000000
    11  C   -0.035124   0.003520   0.006169   0.026370  -0.000040  -0.000041
    12  O   -0.019561  -0.000448  -0.000632  -0.026410   0.000018   0.000002
    13  N    0.111133   0.000736   0.001774  -0.000638  -0.000089  -0.000028
    14  H    0.000736  -0.002553  -0.000097   0.000691   0.000002   0.000006
    15  H    0.001774  -0.000097  -0.003262  -0.002866  -0.000008   0.000004
    16  Cu  -0.000638   0.000691  -0.002866   0.837174  -0.000782  -0.000311
    17  H   -0.000089   0.000002  -0.000008  -0.000782  -0.000018  -0.000077
    18  H   -0.000028   0.000006   0.000004  -0.000311  -0.000077  -0.000045
    19  H    0.000014  -0.000001  -0.000002   0.000403   0.000043   0.000022
    20  C    0.000379  -0.000002  -0.000009   0.002710  -0.000422   0.000904
    21  C   -0.001207  -0.000103  -0.000085   0.012820   0.003503  -0.000661
    22  H   -0.000027   0.000003   0.000002  -0.000924  -0.000110  -0.000031
    23  C   -0.000447   0.000111   0.000098  -0.005248  -0.001210  -0.000255
    24  H    0.000095   0.000002  -0.000016  -0.000291  -0.000085   0.000013
    25  O    0.000033   0.000021   0.000013  -0.001619  -0.000059  -0.000014
    26  C    0.000377   0.000989   0.001063  -0.046570  -0.004442  -0.000790
    27  H   -0.000005   0.000000   0.000000   0.000021   0.000049  -0.000062
    28  N   -0.007643  -0.001616  -0.001552   0.013090   0.001174   0.000328
    29  C    0.006752  -0.001266  -0.001166   0.037189   0.002508   0.001110
    30  O    0.004030   0.000244   0.000265  -0.024521  -0.000143  -0.000019
    31  H    0.000081  -0.000009  -0.000009  -0.000091   0.000012   0.000029
    32  H    0.000001   0.000003   0.000003   0.000352   0.000041   0.000014
    33  Cl  -0.001310  -0.000107   0.000450   0.016114   0.000080   0.000010
    34  H    0.001085   0.000076  -0.000036  -0.000432  -0.000003   0.000000
    35  H    0.000348   0.000069   0.000053  -0.001396   0.000004   0.000000
    36  O   -0.001229  -0.000101  -0.000120  -0.001433   0.000000   0.000000
    37  H   -0.000454   0.000024   0.000067  -0.000164   0.000001   0.000000
    38  H   -0.000006  -0.000003  -0.000010  -0.002015  -0.000019  -0.000091
    39  H   -0.001597   0.000155   0.000244  -0.004246  -0.000042  -0.000055
    40  H   -0.000565   0.000169   0.000114  -0.000129  -0.000123  -0.000024
              19         20         21         22         23         24
     1  C   -0.000027  -0.000384   0.000349   0.000061   0.000289   0.000006
     2  C    0.000001   0.000029  -0.000095  -0.000004   0.000018  -0.000009
     3  C    0.000000   0.000001   0.000019  -0.000001  -0.000005   0.000001
     4  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
     7  C    0.000000  -0.000006  -0.000011   0.000001   0.000043   0.000003
     8  H    0.000000   0.000000   0.000019   0.000000  -0.000004  -0.000013
     9  H    0.000000  -0.000001  -0.000006   0.000001   0.000000   0.000000
    10  H    0.000000   0.000000   0.000001   0.000000   0.000002   0.000001
    11  C    0.000031   0.000301   0.000137  -0.000071  -0.000784   0.000047
    12  O    0.000008  -0.000079   0.000646  -0.000022  -0.000048   0.000030
    13  N    0.000014   0.000379  -0.001207  -0.000027  -0.000447   0.000095
    14  H   -0.000001  -0.000002  -0.000103   0.000003   0.000111   0.000002
    15  H   -0.000002  -0.000009  -0.000085   0.000002   0.000098  -0.000016
    16  Cu   0.000403   0.002710   0.012820  -0.000924  -0.005248  -0.000291
    17  H    0.000043  -0.000422   0.003503  -0.000110  -0.001210  -0.000085
    18  H    0.000022   0.000904  -0.000661  -0.000031  -0.000255   0.000013
    19  H   -0.000132  -0.001038   0.001193   0.000062  -0.000088  -0.000012
    20  C   -0.001038   0.000831  -0.009688   0.000647   0.005007  -0.000080
    21  C    0.001193  -0.009688   0.010499   0.000593  -0.001043   0.000292
    22  H    0.000062   0.000647   0.000593  -0.000220  -0.000576  -0.000016
    23  C   -0.000088   0.005007  -0.001043  -0.000576  -0.004856   0.000140
    24  H   -0.000012  -0.000080   0.000292  -0.000016   0.000140  -0.000100
    25  O   -0.000053   0.000455  -0.002676  -0.000005   0.000054   0.000039
    26  C    0.000137   0.016145   0.003180  -0.002480  -0.009339  -0.000566
    27  H    0.000073  -0.000316   0.000456  -0.000013  -0.000387  -0.000024
    28  N   -0.000180  -0.004402  -0.003655   0.000611   0.006146   0.000576
    29  C   -0.000332  -0.011685  -0.005208   0.002194   0.013514  -0.000376
    30  O   -0.000045   0.000748  -0.004390   0.000073   0.000003  -0.000025
    31  H   -0.000007  -0.000016  -0.000375   0.000050   0.000331  -0.000012
    32  H   -0.000044  -0.000154  -0.000845   0.000076   0.000111   0.000089
    33  Cl  -0.000032  -0.000181  -0.002120   0.000172   0.000196   0.000348
    34  H    0.000000   0.000001  -0.000001   0.000000  -0.000003  -0.000002
    35  H   -0.000001  -0.000009   0.000011   0.000002  -0.000020  -0.000002
    36  O    0.000000  -0.000001   0.000007   0.000000   0.000001   0.000000
    37  H    0.000000   0.000000   0.000001   0.000000  -0.000009   0.000001
    38  H    0.000075   0.000272   0.000926  -0.000068  -0.000303  -0.000069
    39  H    0.000031   0.000358   0.000694  -0.000066  -0.001342  -0.000136
    40  H    0.000001   0.000230  -0.000036  -0.000009  -0.000321   0.000042
              25         26         27         28         29         30
     1  C   -0.000015   0.006446   0.000003  -0.004031  -0.011633  -0.002142
     2  C    0.000012   0.000524  -0.000001  -0.000874  -0.000116   0.000692
     3  C   -0.000001  -0.000323   0.000000   0.000404   0.000266  -0.000067
     4  H    0.000000   0.000036   0.000000  -0.000041  -0.000042   0.000003
     5  H    0.000000   0.000002   0.000000  -0.000003  -0.000002   0.000000
     6  H    0.000000  -0.000032   0.000000   0.000029   0.000036   0.000006
     7  C    0.000002   0.000499   0.000000  -0.001068  -0.000918   0.000032
     8  H   -0.000002  -0.000140   0.000000   0.000262   0.000086  -0.000066
     9  H    0.000000   0.000062   0.000000  -0.000053  -0.000054  -0.000007
    10  H    0.000000   0.000001   0.000000  -0.000028  -0.000023   0.000003
    11  C   -0.000129  -0.012813  -0.000002   0.012230   0.018867  -0.001252
    12  O   -0.000180  -0.002696   0.000000   0.003837  -0.000596  -0.008794
    13  N    0.000033   0.000377  -0.000005  -0.007643   0.006752   0.004030
    14  H    0.000021   0.000989   0.000000  -0.001616  -0.001266   0.000244
    15  H    0.000013   0.001063   0.000000  -0.001552  -0.001166   0.000265
    16  Cu  -0.001619  -0.046570   0.000021   0.013090   0.037189  -0.024521
    17  H   -0.000059  -0.004442   0.000049   0.001174   0.002508  -0.000143
    18  H   -0.000014  -0.000790  -0.000062   0.000328   0.001110  -0.000019
    19  H   -0.000053   0.000137   0.000073  -0.000180  -0.000332  -0.000045
    20  C    0.000455   0.016145  -0.000316  -0.004402  -0.011685   0.000748
    21  C   -0.002676   0.003180   0.000456  -0.003655  -0.005208  -0.004390
    22  H   -0.000005  -0.002480  -0.000013   0.000611   0.002194   0.000073
    23  C    0.000054  -0.009339  -0.000387   0.006146   0.013514   0.000003
    24  H    0.000039  -0.000566  -0.000024   0.000576  -0.000376  -0.000025
    25  O    0.002369   0.001338  -0.000028  -0.001030   0.001151   0.000201
    26  C    0.001338  -0.097925  -0.000141   0.019370   0.105012   0.004705
    27  H   -0.000028  -0.000141   0.000196  -0.000003   0.000426  -0.000018
    28  N   -0.001030   0.019370  -0.000003   0.107344  -0.039708  -0.015905
    29  C    0.001151   0.105012   0.000426  -0.039708  -0.119225   0.006894
    30  O    0.000201   0.004705  -0.000018  -0.015905   0.006894   0.068139
    31  H    0.000673   0.003298   0.000006  -0.000510  -0.003693   0.000574
    32  H   -0.000027   0.001383  -0.000042  -0.000318  -0.000247  -0.000021
    33  Cl   0.000022   0.007257   0.000005  -0.007805  -0.002465   0.001407
    34  H    0.000000  -0.000015   0.000000   0.000063   0.000072   0.000014
    35  H   -0.000006  -0.000110   0.000000   0.000144   0.000229  -0.000095
    36  O   -0.000002   0.000005   0.000000  -0.000013  -0.000113  -0.000136
    37  H   -0.000006  -0.000111   0.000000   0.000098   0.000223  -0.000107
    38  H   -0.000017  -0.001321   0.000019   0.000695   0.001148   0.000026
    39  H   -0.000129  -0.004104  -0.000008   0.003716   0.006132  -0.000922
    40  H   -0.000047  -0.001401   0.000000   0.000502   0.002207  -0.000079
              31         32         33         34         35         36
     1  C   -0.000116  -0.000021   0.001466  -0.004300  -0.001289   0.000646
     2  C    0.000001   0.000004  -0.000567   0.003814   0.001267  -0.002351
     3  C    0.000000   0.000000  -0.000190  -0.000505   0.000277   0.000219
     4  H    0.000000   0.000000   0.000006  -0.000008  -0.000053  -0.000036
     5  H    0.000000   0.000000   0.000007   0.000058   0.000031  -0.000027
     6  H    0.000000   0.000000  -0.000018  -0.000006   0.000072  -0.000035
     7  C   -0.000010   0.000001  -0.000354  -0.000475   0.000039  -0.000315
     8  H    0.000000   0.000000   0.000405  -0.000142  -0.000017   0.000115
     9  H    0.000000   0.000000   0.000118  -0.000085  -0.000085  -0.000026
    10  H    0.000000   0.000000  -0.000092   0.000123   0.000083  -0.000058
    11  C    0.000245  -0.000002   0.000431   0.000958  -0.000201   0.002418
    12  O   -0.000105   0.000000  -0.001907  -0.000077   0.000242   0.000097
    13  N    0.000081   0.000001  -0.001310   0.001085   0.000348  -0.001229
    14  H   -0.000009   0.000003  -0.000107   0.000076   0.000069  -0.000101
    15  H   -0.000009   0.000003   0.000450  -0.000036   0.000053  -0.000120
    16  Cu  -0.000091   0.000352   0.016114  -0.000432  -0.001396  -0.001433
    17  H    0.000012   0.000041   0.000080  -0.000003   0.000004   0.000000
    18  H    0.000029   0.000014   0.000010   0.000000   0.000000   0.000000
    19  H   -0.000007  -0.000044  -0.000032   0.000000  -0.000001   0.000000
    20  C   -0.000016  -0.000154  -0.000181   0.000001  -0.000009  -0.000001
    21  C   -0.000375  -0.000845  -0.002120  -0.000001   0.000011   0.000007
    22  H    0.000050   0.000076   0.000172   0.000000   0.000002   0.000000
    23  C    0.000331   0.000111   0.000196  -0.000003  -0.000020   0.000001
    24  H   -0.000012   0.000089   0.000348  -0.000002  -0.000002   0.000000
    25  O    0.000673  -0.000027   0.000022   0.000000  -0.000006  -0.000002
    26  C    0.003298   0.001383   0.007257  -0.000015  -0.000110   0.000005
    27  H    0.000006  -0.000042   0.000005   0.000000   0.000000   0.000000
    28  N   -0.000510  -0.000318  -0.007805   0.000063   0.000144  -0.000013
    29  C   -0.003693  -0.000247  -0.002465   0.000072   0.000229  -0.000113
    30  O    0.000574  -0.000021   0.001407   0.000014  -0.000095  -0.000136
    31  H   -0.000529   0.000008   0.000026   0.000001   0.000006  -0.000006
    32  H    0.000008  -0.000217  -0.000105   0.000000  -0.000001   0.000000
    33  Cl   0.000026  -0.000105  -0.011240   0.000088   0.000115  -0.000078
    34  H    0.000001   0.000000   0.000088  -0.000217  -0.000088  -0.000010
    35  H    0.000006  -0.000001   0.000115  -0.000088  -0.000232   0.000120
    36  O   -0.000006   0.000000  -0.000078  -0.000010   0.000120   0.002293
    37  H    0.000004   0.000000   0.000021  -0.000004  -0.000031   0.000776
    38  H   -0.000002   0.000054   0.000237  -0.000001   0.000016  -0.000004
    39  H    0.000059  -0.000046   0.000948  -0.000022  -0.000012   0.000015
    40  H    0.000020  -0.000002  -0.000233  -0.000014  -0.000039   0.000013
              37         38         39         40
     1  C    0.003663   0.000154   0.001357   0.000187
     2  C   -0.000482  -0.000017  -0.000199   0.000062
     3  C   -0.000019  -0.000006  -0.000002  -0.000002
     4  H    0.000035   0.000001   0.000004   0.000003
     5  H    0.000008   0.000000   0.000000   0.000000
     6  H   -0.000019  -0.000002  -0.000002  -0.000001
     7  C    0.000433  -0.000015   0.000134   0.000087
     8  H   -0.000006  -0.000004  -0.000022   0.000013
     9  H    0.000042   0.000003   0.000003  -0.000002
    10  H    0.000017  -0.000001   0.000005   0.000006
    11  C   -0.004135   0.000019  -0.001366  -0.000713
    12  O    0.000652  -0.000074   0.000313   0.000182
    13  N   -0.000454  -0.000006  -0.001597  -0.000565
    14  H    0.000024  -0.000003   0.000155   0.000169
    15  H    0.000067  -0.000010   0.000244   0.000114
    16  Cu  -0.000164  -0.002015  -0.004246  -0.000129
    17  H    0.000001  -0.000019  -0.000042  -0.000123
    18  H    0.000000  -0.000091  -0.000055  -0.000024
    19  H    0.000000   0.000075   0.000031   0.000001
    20  C    0.000000   0.000272   0.000358   0.000230
    21  C    0.000001   0.000926   0.000694  -0.000036
    22  H    0.000000  -0.000068  -0.000066  -0.000009
    23  C   -0.000009  -0.000303  -0.001342  -0.000321
    24  H    0.000001  -0.000069  -0.000136   0.000042
    25  O   -0.000006  -0.000017  -0.000129  -0.000047
    26  C   -0.000111  -0.001321  -0.004104  -0.001401
    27  H    0.000000   0.000019  -0.000008   0.000000
    28  N    0.000098   0.000695   0.003716   0.000502
    29  C    0.000223   0.001148   0.006132   0.002207
    30  O   -0.000107   0.000026  -0.000922  -0.000079
    31  H    0.000004  -0.000002   0.000059   0.000020
    32  H    0.000000   0.000054  -0.000046  -0.000002
    33  Cl   0.000021   0.000237   0.000948  -0.000233
    34  H   -0.000004  -0.000001  -0.000022  -0.000014
    35  H   -0.000031   0.000016  -0.000012  -0.000039
    36  O    0.000776  -0.000004   0.000015   0.000013
    37  H   -0.000586   0.000004  -0.000009  -0.000004
    38  H    0.000004  -0.000099  -0.000001  -0.000122
    39  H   -0.000009  -0.000001  -0.003564  -0.000040
    40  H   -0.000004  -0.000122  -0.000040  -0.002375
 Mulliken charges and spin densities:
               1          2
     1  C   -1.041799  -0.012701
     2  C    0.469452   0.003291
     3  C   -0.748454   0.000422
     4  H    0.152347  -0.000033
     5  H    0.164660   0.000171
     6  H    0.176643   0.000095
     7  C   -0.561753  -0.000386
     8  H    0.084771  -0.000097
     9  H    0.174978  -0.000084
    10  H    0.197498   0.000049
    11  C    0.462398   0.006745
    12  O   -0.177025   0.034440
    13  N    0.149631   0.070234
    14  H    0.350507  -0.002246
    15  H    0.263211  -0.003585
    16  Cu   0.037651   0.802630
    17  H    0.226855  -0.000142
    18  H    0.152770  -0.000030
    19  H    0.175425   0.000100
    20  C   -0.751175   0.000546
    21  C    0.485211   0.003143
    22  H    0.177547  -0.000097
    23  C   -0.576220  -0.000224
    24  H    0.081156  -0.000109
    25  O   -0.160402   0.000338
    26  C   -1.112466  -0.013488
    27  H    0.165143   0.000205
    28  N    0.165674   0.080180
    29  C    0.498908   0.007145
    30  O   -0.221708   0.029304
    31  H    0.371239  -0.000063
    32  H    0.197031   0.000046
    33  Cl  -0.721591   0.001124
    34  H    0.226502  -0.000091
    35  H    0.325873  -0.000559
    36  O   -0.158292   0.000632
    37  H    0.369251  -0.000074
    38  H    0.318167  -0.000624
    39  H    0.256287  -0.003764
    40  H    0.354101  -0.002443
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.715926  -0.013260
     2  C    0.695954   0.003200
     3  C   -0.254804   0.000655
     7  C   -0.104506  -0.000518
    11  C    0.462398   0.006745
    12  O   -0.177025   0.034440
    13  N    0.763348   0.064403
    16  Cu   0.037651   0.802630
    20  C   -0.257836   0.000821
    21  C    0.712065   0.003001
    23  C   -0.120486  -0.000384
    25  O    0.210837   0.000275
    26  C   -0.794300  -0.014112
    28  N    0.776062   0.073972
    29  C    0.498908   0.007145
    30  O   -0.221708   0.029304
    33  Cl  -0.721591   0.001124
    36  O    0.210959   0.000558
 APT charges:
               1
     1  C    0.219608
     2  C    0.195535
     3  C    0.049493
     4  H   -0.022555
     5  H   -0.018475
     6  H    0.010648
     7  C    0.016852
     8  H   -0.013490
     9  H   -0.007382
    10  H   -0.004116
    11  C    1.610399
    12  O   -1.213399
    13  N   -0.735666
    14  H    0.238169
    15  H    0.261345
    16  Cu   1.953154
    17  H   -0.054142
    18  H   -0.023225
    19  H    0.011355
    20  C    0.049498
    21  C    0.194085
    22  H   -0.008372
    23  C    0.016686
    24  H   -0.013804
    25  O   -0.966988
    26  C    0.222898
    27  H   -0.019154
    28  N   -0.722319
    29  C    1.607144
    30  O   -1.225129
    31  H    0.433749
    32  H   -0.004092
    33  Cl  -1.012927
    34  H   -0.054399
    35  H    0.026127
    36  O   -0.967784
    37  H    0.435521
    38  H    0.025092
    39  H    0.271207
    40  H    0.238855
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.245735
     2  C    0.141136
     3  C    0.019112
     7  C   -0.008137
    11  C    1.610399
    12  O   -1.213399
    13  N   -0.236151
    16  Cu   1.953154
    20  C    0.018474
    21  C    0.139943
    23  C   -0.009582
    25  O   -0.533240
    26  C    0.247989
    28  N   -0.212257
    29  C    1.607144
    30  O   -1.225129
    33  Cl  -1.012927
    36  O   -0.532263
 Electronic spatial extent (au):  <R**2>=           7225.5010
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.1452    Y=             -8.1257    Z=             10.5450  Tot=             13.3133
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -65.8530   YY=           -120.2403   ZZ=           -108.9768
   XY=             -0.2201   XZ=             -0.1720   YZ=             20.0978
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             32.5037   YY=            -21.8836   ZZ=            -10.6201
   XY=             -0.2201   XZ=             -0.1720   YZ=             20.0978
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              2.1039  YYY=            -83.1471  ZZZ=             29.5476  XYY=             -2.4685
  XXY=            -18.3942  XXZ=              9.2229  XZZ=              4.0859  YZZ=            -41.5303
  YYZ=              4.8888  XYZ=             -0.3796
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -6821.2217 YYYY=          -1156.6815 ZZZZ=           -745.3164 XXXY=             -0.9116
 XXXZ=             -0.4120 YYYX=             12.6515 YYYZ=            155.9246 ZZZX=            -11.2094
 ZZZY=            104.6460 XXYY=          -1292.8153 XXZZ=          -1222.9506 YYZZ=           -301.0302
 XXYZ=            129.2924 YYXZ=              3.8014 ZZXY=             -5.4148
 N-N= 2.155662534855D+03 E-N=-1.118580907958D+04  KE= 2.900695638118D+03
  Exact polarizability: 246.695  -0.351 203.480  -0.417   1.085 200.719
 Approx polarizability: 202.434  -0.331 182.757  -0.369   2.225 183.451
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00209      -2.34842      -0.83797      -0.78335
     2  C(13)              0.00089       0.99946       0.35663       0.33338
     3  C(13)              0.00057       0.64029       0.22847       0.21358
     4  H(1)               0.00001       0.02702       0.00964       0.00901
     5  H(1)               0.00005       0.23752       0.08475       0.07923
     6  H(1)              -0.00001      -0.02921      -0.01042      -0.00974
     7  C(13)             -0.00001      -0.01260      -0.00450      -0.00420
     8  H(1)               0.00000       0.00498       0.00178       0.00166
     9  H(1)               0.00000      -0.00889      -0.00317      -0.00296
    10  H(1)               0.00001       0.04772       0.01703       0.01592
    11  C(13)             -0.00270      -3.04015      -1.08480      -1.01409
    12  O(17)              0.05711     -34.61755     -12.35240     -11.54717
    13  N(14)              0.06568      21.22026       7.57191       7.07832
    14  H(1)              -0.00116      -5.19314      -1.85304      -1.73224
    15  H(1)              -0.00137      -6.12397      -2.18519      -2.04274
    16  Cu(63)            -0.28276    -335.38598    -119.67405    -111.87272
    17  H(1)               0.00017       0.74412       0.26552       0.24821
    18  H(1)               0.00001       0.02756       0.00983       0.00919
    19  H(1)              -0.00001      -0.03162      -0.01128      -0.01055
    20  C(13)              0.00065       0.73516       0.26232       0.24522
    21  C(13)              0.00130       1.46411       0.52243       0.48837
    22  H(1)               0.00000      -0.01540      -0.00550      -0.00514
    23  C(13)             -0.00004      -0.04903      -0.01750      -0.01636
    24  H(1)               0.00000      -0.00182      -0.00065      -0.00061
    25  O(17)             -0.00023       0.13989       0.04992       0.04666
    26  C(13)             -0.00231      -2.59249      -0.92506      -0.86476
    27  H(1)               0.00006       0.28192       0.10060       0.09404
    28  N(14)              0.07261      23.46223       8.37191       7.82616
    29  C(13)             -0.00237      -2.66689      -0.95161      -0.88958
    30  O(17)              0.04910     -29.76239     -10.61996      -9.92767
    31  H(1)               0.00001       0.04478       0.01598       0.01494
    32  H(1)               0.00001       0.05876       0.02097       0.01960
    33  Cl(35)            -0.00237      -1.04028      -0.37120      -0.34700
    34  H(1)               0.00016       0.70793       0.25261       0.23614
    35  H(1)              -0.00001      -0.03814      -0.01361      -0.01272
    36  O(17)              0.00000      -0.00036      -0.00013      -0.00012
    37  H(1)               0.00000       0.01935       0.00691       0.00645
    38  H(1)              -0.00002      -0.08299      -0.02961      -0.02768
    39  H(1)              -0.00154      -6.87856      -2.45444      -2.29444
    40  H(1)              -0.00126      -5.61784      -2.00459      -1.87391
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.008926     -0.005451     -0.003475
     2   Atom        0.005166     -0.002982     -0.002184
     3   Atom        0.002296     -0.001178     -0.001118
     4   Atom        0.001257     -0.000734     -0.000524
     5   Atom        0.001190     -0.000608     -0.000582
     6   Atom        0.001635     -0.000782     -0.000853
     7   Atom        0.002701     -0.001111     -0.001591
     8   Atom        0.002535     -0.000294     -0.002242
     9   Atom        0.002481     -0.001350     -0.001131
    10   Atom        0.001390     -0.000477     -0.000913
    11   Atom        0.010887     -0.007928     -0.002959
    12   Atom        0.025896      0.006423     -0.032319
    13   Atom        0.067934     -0.067358     -0.000576
    14   Atom       -0.003146     -0.012536      0.015682
    15   Atom        0.001024      0.006290     -0.007314
    16   Atom        2.111351     -2.444565      0.333213
    17   Atom        0.002584     -0.001428     -0.001156
    18   Atom        0.001253     -0.000750     -0.000503
    19   Atom        0.001613     -0.000748     -0.000865
    20   Atom        0.002398     -0.001213     -0.001186
    21   Atom        0.005745     -0.003222     -0.002523
    22   Atom        0.002426     -0.001393     -0.001034
    23   Atom        0.002670     -0.001170     -0.001499
    24   Atom        0.002495     -0.000488     -0.002008
    25   Atom        0.013196     -0.006386     -0.006809
    26   Atom        0.009448     -0.005222     -0.004226
    27   Atom        0.001207     -0.000607     -0.000600
    28   Atom        0.081712     -0.062475     -0.019237
    29   Atom        0.010134     -0.005998     -0.004135
    30   Atom        0.021542      0.019150     -0.040692
    31   Atom        0.001281     -0.000092     -0.001189
    32   Atom        0.001400     -0.000519     -0.000881
    33   Atom       -0.007182      0.010103     -0.002921
    34   Atom        0.002493     -0.001498     -0.000995
    35   Atom        0.002819     -0.001424     -0.001395
    36   Atom        0.015194     -0.007986     -0.007208
    37   Atom        0.001369     -0.000479     -0.000889
    38   Atom        0.002888     -0.001596     -0.001292
    39   Atom        0.001686      0.007842     -0.009528
    40   Atom       -0.002922     -0.012461      0.015382
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.004551      0.001979      0.001819
     2   Atom        0.001047     -0.000012      0.000152
     3   Atom       -0.000526      0.000713     -0.000098
     4   Atom       -0.000494      0.000811     -0.000203
     5   Atom        0.000105      0.000348      0.000035
     6   Atom       -0.000475      0.000069      0.000072
     7   Atom        0.001676     -0.000449     -0.000227
     8   Atom        0.003353     -0.000801     -0.000586
     9   Atom        0.000922     -0.001183     -0.000250
    10   Atom        0.001041     -0.000131     -0.000069
    11   Atom       -0.007241      0.003359      0.006752
    12   Atom       -0.104607     -0.092448      0.071499
    13   Atom        0.042472      0.107537      0.030821
    14   Atom        0.002048      0.007863      0.000556
    15   Atom        0.012343      0.009043      0.005544
    16   Atom       -0.355346     -0.414133      2.805993
    17   Atom       -0.001434     -0.001795      0.000853
    18   Atom        0.000484     -0.000855     -0.000221
    19   Atom        0.000521     -0.000091      0.000075
    20   Atom        0.000652     -0.000786     -0.000134
    21   Atom       -0.001139      0.000291      0.000187
    22   Atom       -0.000743      0.001240     -0.000210
    23   Atom       -0.001546      0.000601     -0.000273
    24   Atom       -0.003122      0.001076     -0.000736
    25   Atom        0.007170     -0.003030      0.002595
    26   Atom        0.004774     -0.002068      0.001859
    27   Atom       -0.000102     -0.000348      0.000031
    28   Atom       -0.064310     -0.106158      0.040029
    29   Atom        0.006985     -0.003207      0.006912
    30   Atom        0.100944      0.072468      0.059970
    31   Atom        0.002698      0.001552      0.001612
    32   Atom       -0.000980      0.000220     -0.000107
    33   Atom        0.003740     -0.002457     -0.011978
    34   Atom        0.001320      0.001849      0.000785
    35   Atom       -0.003398      0.003598     -0.001669
    36   Atom       -0.008166      0.002579      0.002785
    37   Atom       -0.002636     -0.001862      0.001754
    38   Atom        0.003276     -0.004009     -0.001791
    39   Atom       -0.014785     -0.007251      0.002563
    40   Atom       -0.003367     -0.007818      0.004863
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0080    -1.070    -0.382    -0.357  0.2806  0.8406 -0.4633
     1 C(13)  Bbb    -0.0024    -0.324    -0.116    -0.108  0.0363  0.4731  0.8803
              Bcc     0.0104     1.394     0.497     0.465  0.9591 -0.2638  0.1023
 
              Baa    -0.0031    -0.421    -0.150    -0.140 -0.1237  0.9797 -0.1577
     2 C(13)  Bbb    -0.0022    -0.290    -0.103    -0.097 -0.0207  0.1563  0.9875
              Bcc     0.0053     0.711     0.254     0.237  0.9921  0.1254  0.0010
 
              Baa    -0.0013    -0.170    -0.061    -0.057 -0.2413 -0.5491  0.8002
     3 C(13)  Bbb    -0.0013    -0.168    -0.060    -0.056  0.0080  0.8234  0.5675
              Bcc     0.0025     0.338     0.120     0.113  0.9704 -0.1433  0.1943
 
              Baa    -0.0009    -0.457    -0.163    -0.153 -0.0002  0.8539  0.5204
     4 H(1)   Bbb    -0.0008    -0.444    -0.158    -0.148 -0.4137 -0.4738  0.7774
              Bcc     0.0017     0.901     0.321     0.301  0.9104 -0.2152  0.3533
 
              Baa    -0.0007    -0.349    -0.124    -0.116 -0.1543 -0.3538  0.9225
     5 H(1)   Bbb    -0.0006    -0.325    -0.116    -0.108 -0.1197  0.9335  0.3380
              Bcc     0.0013     0.674     0.240     0.225  0.9808  0.0583  0.1864
 
              Baa    -0.0009    -0.506    -0.180    -0.169  0.1520  0.7290 -0.6674
     6 H(1)   Bbb    -0.0008    -0.416    -0.148    -0.139  0.1085  0.6589  0.7444
              Bcc     0.0017     0.921     0.329     0.307  0.9824 -0.1855  0.0210
 
              Baa    -0.0018    -0.237    -0.085    -0.079 -0.2881  0.8731  0.3934
     7 C(13)  Bbb    -0.0016    -0.217    -0.077    -0.072  0.2259 -0.3372  0.9139
              Bcc     0.0034     0.454     0.162     0.151  0.9306  0.3522 -0.1001
 
              Baa    -0.0025    -1.351    -0.482    -0.451 -0.4982  0.8201  0.2816
     8 H(1)   Bbb    -0.0024    -1.262    -0.450    -0.421  0.2672 -0.1638  0.9496
              Bcc     0.0049     2.613     0.932     0.872  0.8249  0.5483 -0.1376
 
              Baa    -0.0016    -0.835    -0.298    -0.279 -0.2764  0.9366 -0.2153
     9 H(1)   Bbb    -0.0015    -0.788    -0.281    -0.263  0.2150  0.2786  0.9360
              Bcc     0.0030     1.623     0.579     0.541  0.9367  0.2125 -0.2784
 
              Baa    -0.0009    -0.505    -0.180    -0.168 -0.3593  0.8534  0.3776
    10 H(1)   Bbb    -0.0009    -0.489    -0.175    -0.163  0.1991 -0.3252  0.9245
              Bcc     0.0019     0.994     0.355     0.332  0.9117  0.4074 -0.0531
 
              Baa    -0.0150    -2.017    -0.720    -0.673  0.2913  0.7981 -0.5274
    11 C(13)  Bbb     0.0016     0.216     0.077     0.072  0.1013  0.5224  0.8466
              Bcc     0.0134     1.801     0.643     0.601  0.9512 -0.3001  0.0714
 
              Baa    -0.1009     7.297     2.604     2.434  0.6671  0.1665  0.7262
    12 O(17)  Bbb    -0.0832     6.019     2.148     2.008  0.3427  0.7969 -0.4975
              Bcc     0.1840   -13.317    -4.752    -4.442  0.6615 -0.5807 -0.4746
 
              Baa    -0.0796    -3.070    -1.096    -1.024 -0.3937  0.9006  0.1845
    13 N(14)  Bbb    -0.0791    -3.051    -1.089    -1.018 -0.4758 -0.3713  0.7973
              Bcc     0.1587     6.122     2.184     2.042  0.7865  0.2261  0.5747
 
              Baa    -0.0130    -6.943    -2.477    -2.316 -0.2385  0.9700  0.0466
    14 H(1)   Bbb    -0.0056    -2.971    -1.060    -0.991  0.9085  0.2397 -0.3424
              Bcc     0.0186     9.914     3.538     3.307  0.3433  0.0394  0.9384
 
              Baa    -0.0135    -7.184    -2.563    -2.396 -0.6256  0.1777  0.7597
    15 H(1)   Bbb    -0.0065    -3.486    -1.244    -1.163 -0.4707  0.6905 -0.5491
              Bcc     0.0200    10.670     3.807     3.559  0.6221  0.7011  0.3483
 
              Baa    -4.1877  -592.902  -211.562  -197.771  0.0133  0.8501 -0.5264
    16 Cu(63) Bbb     1.5543   220.062    78.523    73.405  0.6947  0.3708  0.6163
              Bcc     2.6334   372.840   133.039   124.366  0.7191 -0.3739 -0.5857
 
              Baa    -0.0022    -1.152    -0.411    -0.384 -0.0432  0.7217 -0.6908
    17 H(1)   Bbb    -0.0017    -0.888    -0.317    -0.296  0.4732  0.6237  0.6221
              Bcc     0.0038     2.041     0.728     0.681  0.8799 -0.3000 -0.3685
 
              Baa    -0.0009    -0.470    -0.168    -0.157  0.0669  0.7877  0.6124
    18 H(1)   Bbb    -0.0008    -0.446    -0.159    -0.149  0.4203 -0.5789  0.6987
              Bcc     0.0017     0.915     0.327     0.305  0.9049  0.2107 -0.3698
 
              Baa    -0.0010    -0.510    -0.182    -0.170  0.1618 -0.6710  0.7236
    19 H(1)   Bbb    -0.0008    -0.411    -0.147    -0.137 -0.1294  0.7125  0.6897
              Bcc     0.0017     0.920     0.328     0.307  0.9783  0.2052 -0.0285
 
              Baa    -0.0014    -0.181    -0.065    -0.060  0.2212 -0.1022  0.9699
    20 C(13)  Bbb    -0.0013    -0.178    -0.063    -0.059 -0.1429  0.9804  0.1359
              Bcc     0.0027     0.359     0.128     0.120  0.9647  0.1686 -0.2023
 
              Baa    -0.0034    -0.459    -0.164    -0.153  0.1272  0.9620 -0.2415
    21 C(13)  Bbb    -0.0025    -0.332    -0.119    -0.111 -0.0006  0.2436  0.9699
              Bcc     0.0059     0.791     0.282     0.264  0.9919 -0.1232  0.0316
 
              Baa    -0.0015    -0.820    -0.293    -0.273  0.2371  0.9535 -0.1861
    22 H(1)   Bbb    -0.0014    -0.760    -0.271    -0.254 -0.2537  0.2457  0.9356
              Bcc     0.0030     1.580     0.564     0.527  0.9378 -0.1746  0.3002
 
              Baa    -0.0017    -0.233    -0.083    -0.078  0.2652  0.8953  0.3580
    23 C(13)  Bbb    -0.0016    -0.210    -0.075    -0.070 -0.2399 -0.2984  0.9238
              Bcc     0.0033     0.443     0.158     0.148  0.9339 -0.3309  0.1357
 
              Baa    -0.0025    -1.317    -0.470    -0.439  0.4843  0.8463  0.2219
    24 H(1)   Bbb    -0.0022    -1.200    -0.428    -0.400 -0.2774 -0.0919  0.9563
              Bcc     0.0047     2.517     0.898     0.839  0.8297 -0.5247  0.1902
 
              Baa    -0.0114     0.823     0.294     0.274 -0.2902  0.7360 -0.6116
    25 O(17)  Bbb    -0.0044     0.316     0.113     0.105 -0.1128  0.6083  0.7856
              Bcc     0.0157    -1.139    -0.406    -0.380  0.9503  0.2970 -0.0935
 
              Baa    -0.0081    -1.090    -0.389    -0.364 -0.2799  0.8003 -0.5303
    26 C(13)  Bbb    -0.0029    -0.387    -0.138    -0.129 -0.0659  0.5351  0.8422
              Bcc     0.0110     1.477     0.527     0.493  0.9578  0.2707 -0.0970
 
              Baa    -0.0007    -0.356    -0.127    -0.119  0.1669 -0.2144  0.9624
    27 H(1)   Bbb    -0.0006    -0.325    -0.116    -0.109  0.0931  0.9751  0.2011
              Bcc     0.0013     0.681     0.243     0.227  0.9816 -0.0560 -0.1827
 
              Baa    -0.0871    -3.360    -1.199    -1.121  0.4962  0.8167  0.2945
    28 N(14)  Bbb    -0.0860    -3.318    -1.184    -1.107  0.3248 -0.4892  0.8095
              Bcc     0.1731     6.677     2.383     2.227  0.8051 -0.3061 -0.5080
 
              Baa    -0.0143    -1.918    -0.684    -0.640 -0.2918  0.7454 -0.5994
    29 C(13)  Bbb     0.0015     0.205     0.073     0.068 -0.1699  0.5763  0.7994
              Bcc     0.0128     1.713     0.611     0.571  0.9412  0.3351 -0.0415
 
              Baa    -0.0898     6.496     2.318     2.167 -0.6701  0.2330  0.7047
    30 O(17)  Bbb    -0.0744     5.386     1.922     1.797 -0.3463  0.7417 -0.5745
              Bcc     0.1642   -11.882    -4.240    -3.963  0.6565  0.6290  0.4163
 
              Baa    -0.0024    -1.302    -0.465    -0.434 -0.2898  0.7452 -0.6006
    31 H(1)   Bbb    -0.0018    -0.980    -0.350    -0.327 -0.6307  0.3233  0.7054
              Bcc     0.0043     2.282     0.814     0.761  0.7199  0.5832  0.3764
 
              Baa    -0.0009    -0.500    -0.178    -0.167  0.3280  0.8665  0.3762
    32 H(1)   Bbb    -0.0009    -0.479    -0.171    -0.160 -0.2230 -0.3160  0.9222
              Bcc     0.0018     0.979     0.349     0.327  0.9180 -0.3864  0.0896
 
              Baa    -0.0101    -0.527    -0.188    -0.176  0.0930  0.4957  0.8635
    33 Cl(35) Bbb    -0.0080    -0.416    -0.149    -0.139  0.9802 -0.1977  0.0080
              Bcc     0.0180     0.943     0.336     0.315  0.1747  0.8457 -0.5043
 
              Baa    -0.0021    -1.105    -0.394    -0.369  0.0165  0.7940 -0.6076
    34 H(1)   Bbb    -0.0017    -0.887    -0.317    -0.296 -0.4793  0.5396  0.6922
              Bcc     0.0037     1.993     0.711     0.665  0.8775  0.2798  0.3895
 
              Baa    -0.0036    -1.911    -0.682    -0.637 -0.6068 -0.4479  0.6566
    35 H(1)   Bbb    -0.0031    -1.637    -0.584    -0.546  0.0806  0.7871  0.6115
              Bcc     0.0067     3.548     1.266     1.184  0.7907 -0.4240  0.4415
 
              Baa    -0.0127     0.922     0.329     0.307  0.2823  0.7975 -0.5332
    36 O(17)  Bbb    -0.0051     0.373     0.133     0.124  0.1046  0.5269  0.8435
              Bcc     0.0179    -1.294    -0.462    -0.432  0.9536 -0.2939  0.0654
 
              Baa    -0.0026    -1.370    -0.489    -0.457  0.2971  0.8056 -0.5125
    37 H(1)   Bbb    -0.0019    -1.002    -0.358    -0.334  0.6234  0.2429  0.7432
              Bcc     0.0044     2.372     0.846     0.791  0.7232 -0.5403 -0.4301
 
              Baa    -0.0038    -2.010    -0.717    -0.670  0.5872 -0.2513  0.7695
    38 H(1)   Bbb    -0.0032    -1.697    -0.606    -0.566 -0.1899  0.8813  0.4327
              Bcc     0.0069     3.707     1.323     1.237  0.7869  0.4002 -0.4698
 
              Baa    -0.0146    -7.775    -2.774    -2.594  0.6148  0.3232  0.7194
    39 H(1)   Bbb    -0.0067    -3.582    -1.278    -1.195 -0.4647 -0.5885  0.6615
              Bcc     0.0213    11.358     4.053     3.789 -0.6372  0.7411  0.2116
 
              Baa    -0.0138    -7.341    -2.619    -2.449  0.2285  0.9684 -0.1003
    40 H(1)   Bbb    -0.0055    -2.958    -1.055    -0.987  0.9083 -0.1750  0.3800
              Bcc     0.0193    10.299     3.675     3.435 -0.3504  0.1779  0.9195
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Jul 21 19:03:43 2021, MaxMem=  4294967296 cpu:        25.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     271
 Leave Link  701 at Wed Jul 21 19:04:01 2021, MaxMem=  4294967296 cpu:       294.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 21 19:04:01 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 21 19:13:54 2021, MaxMem=  4294967296 cpu:      9477.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 5.71113646D-02-3.19688945D+00 4.14870889D+00
 Polarizability= 2.46695057D+02-3.51206888D-01 2.03479750D+02
                -4.17014947D-01 1.08515846D+00 2.00719357D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000078998   -0.000007041    0.000158921
      2        6           0.000042168    0.000059825   -0.000135333
      3        6           0.000009370    0.000000899   -0.000062323
      4        1          -0.000017615   -0.000003983   -0.000015984
      5        1           0.000003976   -0.000008107   -0.000014264
      6        1           0.000007272    0.000002326    0.000002403
      7        6          -0.000087255    0.000135922    0.000084659
      8        1           0.000050056   -0.000093818    0.000027237
      9        1           0.000039804    0.000030448    0.000024766
     10        1          -0.000013853    0.000010162    0.000011176
     11        6           0.000064328    0.000124566   -0.000030160
     12        8          -0.000048704   -0.000199535   -0.000077008
     13        7          -0.000172216   -0.000178998    0.000147467
     14        1           0.000015005    0.000096779    0.000005929
     15        1          -0.000021869   -0.000044034   -0.000168380
     16       29           0.000137748   -0.000049695    0.000228800
     17        1          -0.000034435    0.000016409   -0.000000724
     18        1           0.000012953   -0.000002668   -0.000006146
     19        1          -0.000002518   -0.000000930    0.000003089
     20        6           0.000007966   -0.000012566    0.000013375
     21        6           0.000018161    0.000041579   -0.000008042
     22        1           0.000003347    0.000005240    0.000003794
     23        6          -0.000046373   -0.000007386   -0.000013906
     24        1           0.000026087   -0.000032501   -0.000012366
     25        8           0.000000140   -0.000004595   -0.000037335
     26        6          -0.000006119   -0.000015011   -0.000015702
     27        1           0.000000425   -0.000004678    0.000014676
     28        7          -0.000124432    0.000245484   -0.000268557
     29        6           0.000009150   -0.000087368    0.000086699
     30        8          -0.000076192    0.000110137   -0.000144506
     31        1          -0.000007164    0.000021942   -0.000009894
     32        1          -0.000002968   -0.000002813    0.000006857
     33       17           0.000126175    0.000019226    0.000016590
     34        1           0.000002137    0.000000144   -0.000001602
     35        1           0.000053525    0.000029627   -0.000018091
     36        8          -0.000084421   -0.000022145    0.000019514
     37        1          -0.000007660   -0.000028039    0.000025261
     38        1          -0.000025382    0.000010784    0.000016127
     39        1           0.000025844    0.000052485    0.000113435
     40        1           0.000044538   -0.000208072    0.000029548
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000268557 RMS     0.000075399
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 21 19:13:55 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000202887 RMS     0.000049588
 Search for a local minimum.
 Step number   1 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .49588D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00073   0.00092   0.00134   0.00213   0.00222
     Eigenvalues ---    0.00250   0.00261   0.00297   0.00309   0.00328
     Eigenvalues ---    0.00709   0.00793   0.00954   0.01167   0.01321
     Eigenvalues ---    0.01667   0.01709   0.01970   0.02059   0.02705
     Eigenvalues ---    0.03048   0.03197   0.03498   0.03584   0.03847
     Eigenvalues ---    0.03894   0.04107   0.04223   0.04489   0.04570
     Eigenvalues ---    0.04595   0.04717   0.04728   0.04779   0.04792
     Eigenvalues ---    0.04852   0.04856   0.04892   0.04909   0.04966
     Eigenvalues ---    0.05042   0.05058   0.05095   0.05170   0.05464
     Eigenvalues ---    0.05689   0.05809   0.05881   0.06320   0.07934
     Eigenvalues ---    0.08174   0.09185   0.09518   0.12667   0.12672
     Eigenvalues ---    0.12860   0.13022   0.13135   0.13713   0.13865
     Eigenvalues ---    0.14231   0.14582   0.15216   0.15264   0.15752
     Eigenvalues ---    0.15890   0.16132   0.16177   0.17676   0.17704
     Eigenvalues ---    0.18833   0.19318   0.19450   0.19518   0.21253
     Eigenvalues ---    0.21391   0.23861   0.24740   0.27464   0.27567
     Eigenvalues ---    0.30481   0.30576   0.31478   0.31720   0.31985
     Eigenvalues ---    0.32210   0.34080   0.34347   0.34990   0.34995
     Eigenvalues ---    0.35021   0.35030   0.35192   0.35195   0.35313
     Eigenvalues ---    0.35323   0.35554   0.35608   0.36057   0.36132
     Eigenvalues ---    0.36195   0.36226   0.36926   0.37151   0.46754
     Eigenvalues ---    0.46968   0.47778   0.47812   0.49861   0.50336
     Eigenvalues ---    0.54973   0.55017   0.80679   0.81551
 RFO step:  Lambda=-1.03599736D-04 EMin= 7.31447060D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05535858 RMS(Int)=  0.00080886
 Iteration  2 RMS(Cart)=  0.00154010 RMS(Int)=  0.00019493
 Iteration  3 RMS(Cart)=  0.00000214 RMS(Int)=  0.00019493
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00019493
 ITry= 1 IFail=0 DXMaxC= 1.81D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91834   0.00011   0.00000   0.00101   0.00101   2.91935
    R2        2.85250   0.00004   0.00000   0.00020   0.00078   2.85329
    R3        2.78928   0.00001   0.00000   0.00091   0.00110   2.79037
    R4        2.05225  -0.00003   0.00000  -0.00046  -0.00046   2.05180
    R5        2.88038  -0.00001   0.00000   0.00006   0.00006   2.88043
    R6        2.88348  -0.00005   0.00000  -0.00045  -0.00045   2.88303
    R7        2.05545   0.00000   0.00000   0.00016   0.00016   2.05561
    R8        2.05227  -0.00001   0.00000  -0.00010  -0.00010   2.05217
    R9        2.05080   0.00000   0.00000  -0.00001  -0.00001   2.05079
   R10        2.04741   0.00000   0.00000  -0.00009  -0.00009   2.04732
   R11        2.05331  -0.00010   0.00000  -0.00064  -0.00064   2.05267
   R12        2.05368  -0.00003   0.00000   0.00035   0.00035   2.05403
   R13        2.04948   0.00000   0.00000   0.00006   0.00006   2.04954
   R14        2.29862   0.00004   0.00000   0.00008   0.00038   2.29900
   R15        2.45047  -0.00006   0.00000  -0.00002  -0.00002   2.45046
   R16        3.80923   0.00005   0.00000   0.00461   0.00430   3.81353
   R17        1.90390  -0.00001   0.00000   0.00008   0.00008   1.90398
   R18        1.90809  -0.00003   0.00000   0.00001   0.00001   1.90810
   R19        3.89864  -0.00005   0.00000  -0.01246  -0.01289   3.88575
   R20        3.87043   0.00001   0.00000   0.00544   0.00575   3.87618
   R21        3.84685   0.00008   0.00000  -0.01342  -0.01316   3.83370
   R22        4.60039   0.00001   0.00000   0.02002   0.02002   4.62041
   R23        2.05557   0.00001   0.00000  -0.00006  -0.00006   2.05550
   R24        2.05228   0.00000   0.00000   0.00003   0.00003   2.05232
   R25        2.04718   0.00000   0.00000   0.00009   0.00009   2.04727
   R26        2.88065   0.00000   0.00000  -0.00006  -0.00006   2.88059
   R27        2.05079   0.00000   0.00000   0.00001   0.00001   2.05079
   R28        2.88314  -0.00001   0.00000  -0.00010  -0.00010   2.88304
   R29        2.91705   0.00001   0.00000   0.00003   0.00003   2.91708
   R30        2.05363  -0.00001   0.00000  -0.00019  -0.00019   2.05343
   R31        2.05323   0.00000   0.00000   0.00011   0.00011   2.05334
   R32        2.04957   0.00000   0.00000  -0.00007  -0.00007   2.04950
   R33        2.45165   0.00001   0.00000  -0.00084  -0.00084   2.45081
   R34        1.81678  -0.00001   0.00000   0.00000   0.00000   1.81678
   R35        2.78882   0.00004   0.00000   0.00006  -0.00010   2.78873
   R36        2.85379   0.00002   0.00000  -0.00020  -0.00066   2.85313
   R37        2.05251   0.00001   0.00000  -0.00018  -0.00018   2.05233
   R38        1.90890   0.00001   0.00000  -0.00018  -0.00018   1.90872
   R39        1.90410   0.00003   0.00000   0.00001   0.00001   1.90411
   R40        2.29725   0.00005   0.00000   0.00092   0.00070   2.29795
   R41        1.81695  -0.00001   0.00000  -0.00005  -0.00005   1.81691
    A1        2.00320   0.00008   0.00000  -0.00157  -0.00158   2.00162
    A2        1.96328  -0.00009   0.00000  -0.00129  -0.00143   1.96186
    A3        1.89424   0.00003   0.00000  -0.00050  -0.00046   1.89378
    A4        1.87418  -0.00005   0.00000   0.00031   0.00048   1.87467
    A5        1.83730  -0.00003   0.00000   0.00199   0.00191   1.83920
    A6        1.88439   0.00007   0.00000   0.00146   0.00147   1.88586
    A7        1.97158   0.00000   0.00000   0.00080   0.00080   1.97239
    A8        1.96191   0.00004   0.00000   0.00039   0.00039   1.96231
    A9        1.81115  -0.00003   0.00000  -0.00047  -0.00047   1.81068
   A10        1.95022  -0.00001   0.00000  -0.00130  -0.00130   1.94892
   A11        1.86887   0.00005   0.00000   0.00032   0.00032   1.86919
   A12        1.89046  -0.00005   0.00000   0.00033   0.00033   1.89079
   A13        1.94220  -0.00002   0.00000   0.00096   0.00096   1.94316
   A14        1.90622   0.00001   0.00000  -0.00084  -0.00084   1.90538
   A15        1.95365   0.00001   0.00000   0.00007   0.00007   1.95372
   A16        1.88272   0.00001   0.00000   0.00010   0.00010   1.88282
   A17        1.89185   0.00000   0.00000  -0.00013  -0.00013   1.89172
   A18        1.88501  -0.00001   0.00000  -0.00019  -0.00019   1.88482
   A19        1.96722  -0.00006   0.00000   0.00083   0.00083   1.96804
   A20        1.94126   0.00003   0.00000  -0.00038  -0.00038   1.94089
   A21        1.91564   0.00001   0.00000  -0.00040  -0.00040   1.91525
   A22        1.88425   0.00002   0.00000  -0.00053  -0.00053   1.88372
   A23        1.87467   0.00002   0.00000   0.00089   0.00089   1.87556
   A24        1.87740  -0.00002   0.00000  -0.00043  -0.00043   1.87697
   A25        2.13813   0.00005   0.00000   0.00117   0.00140   2.13953
   A26        2.01317   0.00001   0.00000  -0.00099  -0.00111   2.01206
   A27        2.13159  -0.00005   0.00000  -0.00017  -0.00028   2.13130
   A28        2.02746  -0.00005   0.00000  -0.00322  -0.00405   2.02340
   A29        1.90909   0.00003   0.00000   0.00188   0.00212   1.91121
   A30        1.92403  -0.00005   0.00000  -0.00121  -0.00105   1.92299
   A31        1.96939   0.00006   0.00000   0.00356   0.00277   1.97216
   A32        1.85000   0.00003   0.00000   0.00133   0.00123   1.85123
   A33        1.97695   0.00003   0.00000   0.00582   0.00610   1.98305
   A34        1.82886  -0.00011   0.00000  -0.01224  -0.01208   1.81678
   A35        1.40339   0.00001   0.00000   0.00269   0.00349   1.40688
   A36        2.85277   0.00001   0.00000  -0.01715  -0.01711   2.83566
   A37        1.58769   0.00004   0.00000   0.00144   0.00298   1.59067
   A38        1.74757  -0.00006   0.00000   0.01220   0.01225   1.75981
   A39        1.77926   0.00002   0.00000   0.00404   0.00338   1.78264
   A40        2.72041   0.00012   0.00000   0.05983   0.05970   2.78011
   A41        1.76249  -0.00016   0.00000  -0.04121  -0.04103   1.72146
   A42        1.40145  -0.00002   0.00000   0.00109   0.00042   1.40188
   A43        1.66709   0.00006   0.00000   0.00658   0.00656   1.67365
   A44        1.79267   0.00003   0.00000  -0.01993  -0.01983   1.77284
   A45        1.89166   0.00000   0.00000   0.00013   0.00013   1.89179
   A46        1.94265  -0.00002   0.00000  -0.00077  -0.00077   1.94188
   A47        1.88271   0.00000   0.00000  -0.00009  -0.00009   1.88262
   A48        1.95371   0.00001   0.00000   0.00004   0.00004   1.95375
   A49        1.88496   0.00000   0.00000   0.00008   0.00008   1.88504
   A50        1.90593   0.00001   0.00000   0.00063   0.00063   1.90657
   A51        1.86880  -0.00002   0.00000  -0.00025  -0.00025   1.86855
   A52        1.88973   0.00000   0.00000  -0.00004  -0.00004   1.88969
   A53        1.80936   0.00002   0.00000   0.00107   0.00107   1.81044
   A54        1.94913   0.00003   0.00000   0.00122   0.00122   1.95036
   A55        1.97336  -0.00005   0.00000  -0.00141  -0.00141   1.97195
   A56        1.96357   0.00001   0.00000  -0.00055  -0.00055   1.96301
   A57        1.94137   0.00000   0.00000  -0.00031  -0.00031   1.94106
   A58        1.96890  -0.00002   0.00000  -0.00154  -0.00154   1.96736
   A59        1.91492   0.00000   0.00000   0.00070   0.00070   1.91561
   A60        1.88448   0.00000   0.00000  -0.00006  -0.00006   1.88442
   A61        1.87770   0.00000   0.00000   0.00030   0.00030   1.87799
   A62        1.87297   0.00002   0.00000   0.00103   0.00103   1.87400
   A63        1.93022   0.00000   0.00000   0.00073   0.00073   1.93094
   A64        1.96188   0.00006   0.00000   0.00191   0.00202   1.96389
   A65        2.01235  -0.00001   0.00000  -0.00123  -0.00117   2.01119
   A66        1.89448  -0.00004   0.00000   0.00034   0.00029   1.89477
   A67        1.87334  -0.00002   0.00000  -0.00036  -0.00055   1.87279
   A68        1.88072  -0.00002   0.00000  -0.00110  -0.00109   1.87963
   A69        1.83288   0.00003   0.00000   0.00031   0.00035   1.83323
   A70        1.97559   0.00004   0.00000  -0.00365  -0.00318   1.97241
   A71        1.78995   0.00003   0.00000   0.00706   0.00695   1.79689
   A72        2.00389  -0.00007   0.00000  -0.00343  -0.00362   2.00027
   A73        1.92265   0.00001   0.00000   0.00137   0.00130   1.92395
   A74        1.91013  -0.00003   0.00000  -0.00126  -0.00149   1.90864
   A75        1.85328   0.00002   0.00000   0.00096   0.00105   1.85433
   A76        2.01231   0.00003   0.00000   0.00123   0.00134   2.01366
   A77        2.13273  -0.00002   0.00000  -0.00033  -0.00022   2.13251
   A78        2.13763  -0.00001   0.00000  -0.00083  -0.00106   2.13657
   A79        2.01623   0.00001   0.00000   0.00254   0.00313   2.01936
   A80        1.93143   0.00001   0.00000  -0.00015  -0.00015   1.93128
    D1       -1.36354   0.00003   0.00000   0.01031   0.01038  -1.35316
    D2        0.86313   0.00006   0.00000   0.00953   0.00960   0.87272
    D3        2.90186   0.00000   0.00000   0.00983   0.00990   2.91176
    D4        2.76987   0.00011   0.00000   0.01219   0.01214   2.78201
    D5       -1.28665   0.00014   0.00000   0.01141   0.01136  -1.27529
    D6        0.75208   0.00008   0.00000   0.01172   0.01166   0.76375
    D7        0.68596   0.00006   0.00000   0.01150   0.01149   0.69745
    D8        2.91262   0.00009   0.00000   0.01072   0.01071   2.92333
    D9       -1.33183   0.00003   0.00000   0.01102   0.01101  -1.32082
   D10       -2.25961   0.00016   0.00000   0.02083   0.02073  -2.23888
   D11        0.90757   0.00015   0.00000   0.02044   0.02046   0.92803
   D12       -0.06283   0.00006   0.00000   0.01825   0.01811  -0.04472
   D13        3.10436   0.00005   0.00000   0.01786   0.01784   3.12219
   D14        1.94200   0.00010   0.00000   0.02099   0.02091   1.96291
   D15       -1.17400   0.00009   0.00000   0.02061   0.02063  -1.15337
   D16       -1.70674   0.00002   0.00000  -0.01894  -0.01899  -1.72573
   D17        0.32087   0.00005   0.00000  -0.01692  -0.01686   0.30400
   D18        2.35889  -0.00009   0.00000  -0.03083  -0.03093   2.32796
   D19        2.35609   0.00002   0.00000  -0.01624  -0.01631   2.33978
   D20       -1.89949   0.00004   0.00000  -0.01422  -0.01418  -1.91367
   D21        0.13854  -0.00009   0.00000  -0.02812  -0.02825   0.11029
   D22        0.38289   0.00005   0.00000  -0.01938  -0.01946   0.36344
   D23        2.41050   0.00007   0.00000  -0.01737  -0.01733   2.39317
   D24       -1.83466  -0.00007   0.00000  -0.03127  -0.03140  -1.86606
   D25       -0.92075   0.00003   0.00000   0.00340   0.00340  -0.91735
   D26       -2.99740   0.00002   0.00000   0.00322   0.00322  -2.99418
   D27        1.19918   0.00002   0.00000   0.00397   0.00397   1.20315
   D28        3.12965  -0.00002   0.00000   0.00330   0.00330   3.13295
   D29        1.05300  -0.00004   0.00000   0.00312   0.00312   1.05611
   D30       -1.03361  -0.00003   0.00000   0.00386   0.00386  -1.02975
   D31        1.06227   0.00002   0.00000   0.00344   0.00344   1.06571
   D32       -1.01438   0.00001   0.00000   0.00326   0.00326  -1.01112
   D33       -3.10099   0.00001   0.00000   0.00400   0.00400  -3.09698
   D34        0.90845  -0.00004   0.00000   0.00060   0.00060   0.90905
   D35       -1.21058  -0.00004   0.00000   0.00098   0.00098  -1.20960
   D36        2.99710  -0.00005   0.00000   0.00200   0.00200   2.99909
   D37       -3.13679  -0.00001   0.00000   0.00093   0.00093  -3.13586
   D38        1.02737  -0.00001   0.00000   0.00131   0.00131   1.02868
   D39       -1.04814  -0.00002   0.00000   0.00232   0.00232  -1.04581
   D40       -1.08232   0.00000   0.00000   0.00076   0.00076  -1.08156
   D41        3.08184   0.00000   0.00000   0.00114   0.00114   3.08298
   D42        1.00633   0.00000   0.00000   0.00216   0.00216   1.00849
   D43       -0.04993   0.00001   0.00000   0.00249   0.00269  -0.04724
   D44        3.06435   0.00003   0.00000   0.00289   0.00297   3.06732
   D45        3.11779  -0.00003   0.00000   0.00146   0.00141   3.11920
   D46        0.00168  -0.00004   0.00000   0.00105   0.00111   0.00279
   D47        0.10250  -0.00005   0.00000  -0.01527  -0.01545   0.08705
   D48       -1.63729  -0.00014   0.00000  -0.03174  -0.03145  -1.66874
   D49       -2.64364  -0.00017   0.00000  -0.07813  -0.07764  -2.72129
   D50        1.84017  -0.00020   0.00000  -0.05884  -0.05875   1.78141
   D51       -0.13298   0.00007   0.00000   0.02434   0.02450  -0.10848
   D52        2.71755   0.00009   0.00000   0.00763   0.00792   2.72547
   D53        1.09588   0.00007   0.00000  -0.02359  -0.02390   1.07198
   D54       -1.85320   0.00011   0.00000   0.00549   0.00561  -1.84759
   D55       -2.31407  -0.00004   0.00000   0.01414   0.01427  -2.29981
   D56        0.53645  -0.00003   0.00000  -0.00257  -0.00231   0.53414
   D57       -1.08522  -0.00004   0.00000  -0.03379  -0.03413  -1.11934
   D58        2.24889   0.00000   0.00000  -0.00471  -0.00462   2.24427
   D59        1.96070  -0.00003   0.00000   0.01701   0.01706   1.97776
   D60       -1.47196  -0.00002   0.00000   0.00030   0.00049  -1.47147
   D61       -3.09363  -0.00003   0.00000  -0.03092  -0.03133  -3.12496
   D62        0.24047   0.00001   0.00000  -0.00184  -0.00182   0.23865
   D63       -0.85740   0.00001   0.00000  -0.04370  -0.04378  -0.90119
   D64       -2.92836  -0.00004   0.00000  -0.04786  -0.04801  -2.97637
   D65        1.35323  -0.00005   0.00000  -0.05175  -0.05184   1.30139
   D66       -2.54243  -0.00008   0.00000  -0.05679  -0.05664  -2.59906
   D67        1.66981  -0.00013   0.00000  -0.06096  -0.06086   1.60895
   D68       -0.33179  -0.00014   0.00000  -0.06485  -0.06469  -0.39648
   D69        0.17207   0.00004   0.00000   0.00480   0.00483   0.17690
   D70       -1.89889  -0.00001   0.00000   0.00064   0.00061  -1.89828
   D71        2.38270  -0.00002   0.00000  -0.00325  -0.00322   2.37948
   D72        1.95216   0.00007   0.00000  -0.01640  -0.01631   1.93585
   D73       -0.11879   0.00001   0.00000  -0.02056  -0.02054  -0.13933
   D74       -2.12039   0.00000   0.00000  -0.02446  -0.02437  -2.14476
   D75        2.77114  -0.00004   0.00000  -0.02413  -0.02433   2.74681
   D76        1.57926  -0.00004   0.00000   0.01751   0.01804   1.59729
   D77       -0.12383  -0.00004   0.00000  -0.00225  -0.00233  -0.12615
   D78       -1.75609  -0.00009   0.00000  -0.01245  -0.01231  -1.76840
   D79       -1.07077   0.00000   0.00000   0.00603   0.00603  -1.06474
   D80       -3.13660  -0.00001   0.00000   0.00554   0.00554  -3.13106
   D81        0.91097  -0.00001   0.00000   0.00644   0.00644   0.91741
   D82        3.09237   0.00001   0.00000   0.00638   0.00638   3.09875
   D83        1.02654   0.00000   0.00000   0.00590   0.00590   1.03244
   D84       -1.20908   0.00000   0.00000   0.00680   0.00680  -1.20228
   D85        1.00597   0.00000   0.00000   0.00585   0.00585   1.01181
   D86       -1.05987  -0.00002   0.00000   0.00536   0.00536  -1.05450
   D87        2.98770  -0.00001   0.00000   0.00626   0.00626   2.99396
   D88       -3.08550   0.00001   0.00000   0.00860   0.00860  -3.07690
   D89        1.07708   0.00003   0.00000   0.01000   0.01000   1.08708
   D90       -1.01002   0.00001   0.00000   0.00922   0.00922  -1.00080
   D91       -1.03221   0.00001   0.00000   0.00898   0.00898  -1.02323
   D92        3.13037   0.00003   0.00000   0.01038   0.01038   3.14075
   D93        1.04327   0.00001   0.00000   0.00960   0.00960   1.05287
   D94        1.20862  -0.00002   0.00000   0.00763   0.00763   1.21624
   D95       -0.91199   0.00000   0.00000   0.00903   0.00903  -0.90296
   D96       -2.99908  -0.00002   0.00000   0.00825   0.00825  -2.99084
   D97       -0.76922   0.00002   0.00000   0.01328   0.01323  -0.75599
   D98       -2.92402   0.00001   0.00000   0.01317   0.01323  -2.91079
   D99        1.30942   0.00001   0.00000   0.01331   0.01330   1.32272
   D100      -2.78670   0.00005   0.00000   0.01361   0.01355  -2.77314
   D101       1.34169   0.00004   0.00000   0.01349   0.01356   1.35524
   D102      -0.70806   0.00004   0.00000   0.01363   0.01363  -0.69443
   D103       1.26841   0.00004   0.00000   0.01359   0.01354   1.28194
   D104      -0.88640   0.00004   0.00000   0.01348   0.01354  -0.87286
   D105      -2.93615   0.00003   0.00000   0.01362   0.01361  -2.92253
   D106      -3.10666  -0.00002   0.00000  -0.00255  -0.00258  -3.10924
   D107       0.00123  -0.00001   0.00000  -0.00041  -0.00038   0.00085
   D108      -2.41689  -0.00005   0.00000  -0.00548  -0.00552  -2.42241
   D109      -0.42446   0.00002   0.00000   0.00197   0.00202  -0.42244
   D110       1.60694   0.00004   0.00000   0.00320   0.00317   1.61010
   D111      -0.18632  -0.00004   0.00000  -0.00599  -0.00601  -0.19233
   D112       1.80611   0.00003   0.00000   0.00147   0.00153   1.80764
   D113      -2.44568   0.00005   0.00000   0.00269   0.00267  -2.44300
   D114       1.77963  -0.00003   0.00000  -0.00632  -0.00638   1.77325
   D115      -2.51112   0.00004   0.00000   0.00113   0.00116  -2.50996
   D116      -0.47973   0.00006   0.00000   0.00235   0.00231  -0.47742
   D117      -0.87983   0.00006   0.00000   0.00895   0.00897  -0.87086
   D118       2.29557   0.00005   0.00000   0.00680   0.00676   2.30232
   D119      -3.08073   0.00001   0.00000   0.00762   0.00760  -3.07313
   D120       0.09467   0.00000   0.00000   0.00546   0.00539   0.10005
   D121       1.20424   0.00003   0.00000   0.00888   0.00891   1.21316
   D122      -1.90354   0.00002   0.00000   0.00672   0.00670  -1.89685
   D123      -3.05694   0.00002   0.00000  -0.00347  -0.00341  -3.06035
   D124       0.04854   0.00003   0.00000  -0.00114  -0.00102   0.04751
         Item               Value     Threshold  Converged?
 Maximum Force            0.000203     0.000450     YES
 RMS     Force            0.000050     0.000300     YES
 Maximum Displacement     0.181206     0.001800     NO 
 RMS     Displacement     0.055700     0.001200     NO 
 Predicted change in Energy=-5.457950D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 19:13:55 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.812211   -0.400175    0.906609
      2          6           0        4.077946    0.485108    0.878927
      3          6           0        5.366995   -0.313342    1.034483
      4          1           0        5.331746   -0.953773    1.910789
      5          1           0        6.198744    0.372951    1.156646
      6          1           0        5.567548   -0.931237    0.167462
      7          6           0        4.124138    1.396734   -0.343515
      8          1           0        3.215584    1.978860   -0.468200
      9          1           0        4.283017    0.825248   -1.254348
     10          1           0        4.947971    2.095672   -0.248231
     11          6           0        2.536132   -1.145932   -0.376905
     12          8           0        1.457842   -1.106173   -0.938842
     13          7           0        1.596006    0.367014    1.242199
     14          1           0        1.380456    0.245538    2.218889
     15          1           0        1.760617    1.354830    1.113096
     16         29           0        0.015997   -0.044860   -0.007635
     17          1           0       -3.984676    1.143945    1.716630
     18          1           0       -5.260489   -0.954568    1.960250
     19          1           0       -5.548739   -0.992068    0.224994
     20          6           0       -5.344756   -0.342081    1.067368
     21          6           0       -4.089087    0.494472    0.850356
     22          1           0       -4.373236    0.770481   -1.283004
     23          6           0       -4.201556    1.370617   -0.393550
     24          1           0       -3.314494    1.974846   -0.562921
     25          8           0       -3.506688   -1.834674   -0.843428
     26          6           0       -2.794649   -0.346414    0.864724
     27          1           0       -6.196495    0.318084    1.195631
     28          7           0       -1.596423    0.465317    1.153050
     29          6           0       -2.517401   -1.122769   -0.400161
     30          8           0       -1.431924   -1.110036   -0.948151
     31          1           0       -3.247883   -2.320918   -1.631381
     32          1           0       -5.040768    2.049625   -0.289052
     33         17           0        0.041107    2.016398   -1.322429
     34          1           0        3.977903    1.106880    1.765867
     35          1           0        2.945090   -1.167887    1.662814
     36          8           0        3.521858   -1.858546   -0.826374
     37          1           0        3.268237   -2.318569   -1.631649
     38          1           0       -2.879390   -1.098215    1.643898
     39          1           0       -1.759510    1.430127    0.902561
     40          1           0       -1.418626    0.457766    2.144822
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544855   0.000000
     3  C    2.559456   1.524260   0.000000
     4  H    2.768195   2.169593   1.085959   0.000000
     5  H    3.482649   2.141843   1.085231   1.755168   0.000000
     6  H    2.901766   2.175116   1.083393   1.759347   1.754366
     7  C    2.552027   1.525634   2.523476   3.473483   2.757282
     8  H    2.777160   2.188541   3.484367   4.328748   3.757433
     9  H    2.886983   2.169934   2.776714   3.779265   3.112470
    10  H    3.482009   2.149732   2.761211   3.756031   2.550663
    11  C    1.509894   2.571886   3.270934   3.617448   4.251295
    12  O    2.395504   3.563903   4.450176   4.811523   5.390271
    13  N    1.476603   2.511162   3.837497   4.018363   4.603536
    14  H    2.046692   3.021480   4.196148   4.140768   4.935635
    15  H    2.056339   2.486214   3.974284   4.326537   4.545651
    16  Cu   2.963260   4.191216   5.458139   5.723956   6.305274
    17  H    7.016988   8.132754   9.489086   9.551641  10.227905
    18  H    8.160024   9.510431  10.686984  10.592350  11.563827
    19  H    8.409543   9.761288  10.966731  11.010374  11.863161
    20  C    8.158758   9.460817  10.711840  10.727219  11.565968
    21  C    6.959272   8.167088   9.492310   9.590309  10.293106
    22  H    7.602335   8.727993  10.070627  10.361469  10.857102
    23  C    7.349765   8.423388   9.819988  10.079514  10.562418
    24  H    6.733257   7.677656   9.118977   9.457987   9.799217
    25  O    6.711848   8.116315   9.196915   9.299442  10.152305
    26  C    5.607274   6.922730   8.163476   8.215925   9.026838
    27  H    9.041914  10.280678  11.581838  11.620216  12.395421
    28  N    4.499540   5.681020   7.007821   7.112489   7.795714
    29  C    5.534849   6.907961   8.054630   8.184018   8.979532
    30  O    4.685800   6.020080   7.126771   7.344739   8.053354
    31  H    6.845099   8.236698   9.238685   9.382222  10.211208
    32  H    8.312666   9.325387  10.754389  11.020379  11.455475
    33  Cl   4.299704   4.846327   6.272783   6.875062   6.838363
    34  H    2.090066   1.087782   2.116963   2.469855   2.417010
    35  H    1.085764   2.151797   2.643987   2.409038   3.635470
    36  O    2.373536   2.951271   3.042199   3.403876   4.009696
    37  H    3.214180   3.849576   3.941318   4.320835   4.858677
    38  H    5.781451   7.176114   8.306039   8.216742   9.209465
    39  H    4.924496   5.913502   7.337858   7.548868   8.032184
    40  H    4.491015   5.640526   6.918967   6.900343   7.681666
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786391   0.000000
     8  H    3.795320   1.086225   0.000000
     9  H    2.599385   1.086948   1.757345   0.000000
    10  H    3.117507   1.084572   1.750199   1.751688   0.000000
    11  C    3.087379   2.998004   3.199111   2.776160   4.042465
    12  O    4.259600   3.705144   3.581702   3.436793   4.786414
    13  N    4.314355   3.156938   2.854215   3.696316   4.055282
    14  H    4.808835   3.926698   3.686807   4.563365   4.715596
    15  H    4.540159   2.776635   2.237597   3.499678   3.544191
    16  Cu   5.624593   4.366673   3.813780   4.529773   5.381834
    17  H    9.897034   8.370242   7.570622   8.791077   9.195578
    18  H   10.975473   9.945208   9.292265  10.226431  10.880902
    19  H   11.116602   9.979685   9.280102  10.107152  10.951667
    20  C   10.965186   9.730057   9.001342   9.972313  10.658972
    21  C    9.785172   8.348441   7.569691   8.638942   9.243330
    22  H   10.189155   8.572059   7.727502   8.656474   9.471631
    23  C   10.052295   8.325885   7.442412   8.545547   9.179361
    24  H    9.373870   7.464288   6.530766   7.715038   8.269338
    25  O    9.174958   8.301892   7.737750   8.241574   9.342545
    26  C    8.411571   7.236575   6.580767   7.480416   8.194548
    27  H   11.874790  10.490373   9.701224  10.774033  11.377332
    28  N    7.365068   5.985988   5.298554   6.363405   6.888450
    29  C    8.107112   7.103600   6.518577   7.125314   8.131004
    30  O    7.090075   6.125300   5.600979   6.041493   7.174226
    31  H    9.103783   8.356208   7.849680   8.170372   9.412300
    32  H   11.028613   9.188293   8.258599   9.453247   9.988929
    33  Cl   6.438157   4.244219   3.287616   4.406503   5.023694
    34  H    3.039044   2.134219   2.516452   3.048624   2.444450
    35  H    3.028096   3.463060   3.810039   3.777892   4.279538
    36  O    2.456106   3.345556   3.866235   2.822282   4.243099
    37  H    3.232387   4.024343   4.452447   3.325015   4.921472
    38  H    8.576625   7.695712   7.146891   7.962388   8.663063
    39  H    7.733187   6.014244   5.189572   6.444398   6.837952
    40  H    7.392287   6.147821   5.533309   6.648167   6.995927
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216579   0.000000
    13  N    2.407144   2.635586   0.000000
    14  H    3.163847   3.435750   1.007542   0.000000
    15  H    3.012530   3.218487   1.009724   1.611778   0.000000
    16  Cu   2.774852   2.018032   2.056248   2.627450   2.501773
    17  H    7.221314   6.460307   5.654443   5.462970   5.780754
    18  H    8.141635   7.318722   7.019523   6.753466   7.439551
    19  H    8.108705   7.103500   7.343650   7.315807   7.728088
    20  C    8.052360   7.133306   6.979080   6.848341   7.305335
    21  C    6.934740   6.044147   5.700006   5.643647   5.918470
    22  H    7.227242   6.135287   6.493943   6.756019   6.611121
    23  C    7.192339   6.201662   6.106932   6.264942   6.149613
    24  H    6.633527   5.692906   5.473261   5.724642   5.380540
    25  O    6.099810   5.018603   5.935887   6.131007   6.461070
    26  C    5.531555   4.681214   4.464227   4.428958   4.868919
    27  H    8.993053   8.073002   7.792794   7.646078   8.024792
    28  N    4.692004   4.021707   3.195186   3.169562   3.473118
    29  C    5.053640   4.011609   4.672999   4.891317   5.170095
    30  O    4.009125   2.889784   4.018417   4.447157   4.529528
    31  H    6.033998   4.909079   6.240649   6.544677   6.791785
    32  H    8.223669   7.253498   7.015888   7.125772   6.979083
    33  Cl   4.137572   3.450323   3.422791   4.179801   3.053878
    34  H    3.427147   4.308568   2.548541   2.773782   2.324638
    35  H    2.080428   2.997387   2.086352   2.180612   2.840645
    36  O    1.296725   2.199745   3.597363   4.276260   4.145998
    37  H    1.866933   2.286354   4.274076   4.996500   4.827049
    38  H    5.780467   5.047989   4.726249   4.503618   5.275305
    39  H    5.169686   4.491652   3.536248   3.604908   3.527222
    40  H    4.956921   4.497661   3.148169   2.808093   3.460746
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.515720   0.000000
    18  H    5.704511   2.467956   0.000000
    19  H    5.649567   3.038721   1.759434   0.000000
    20  C    5.475549   2.116515   1.086039   1.083368   0.000000
    21  C    4.228326   1.087726   2.168817   2.175193   1.524343
    22  H    4.642920   3.047665   3.779116   2.600470   2.775949
    23  C    4.465451   2.133372   3.473932   2.789226   2.524781
    24  H    3.934427   2.517120   4.328367   3.796741   3.485392
    25  O    4.038724   3.956582   3.422136   2.453871   3.042608
    26  C    2.958323   2.088799   2.765935   2.900196   2.558150
    27  H    6.338346   2.417774   1.755105   1.754487   1.085232
    28  N    2.051186   2.545960   4.011612   4.313475   3.835262
    29  C    2.781019   3.430991   3.622757   3.097889   3.279794
    30  O    2.028705   4.324122   4.810497   4.282330   4.467922
    31  H    4.297662   4.874148   4.337893   3.241282   3.949167
    32  H    5.480596   2.440972   3.759364   3.126368   2.766322
    33  Cl   2.445015   5.118983   6.907210   6.533894   6.346737
    34  H    4.490937   7.962817   9.467588   9.876071   9.460410
    35  H    3.554037   7.305418   8.213739   8.616459   8.352129
    36  O    4.031235   8.475251   9.258081   9.172344   9.192539
    37  H    4.287685   8.706591   9.354218   9.107458   9.239851
    38  H    3.495766   2.500846   2.406314   3.024893   2.642377
    39  H    2.481223   2.386623   4.366043   4.548008   4.002733
    40  H    2.635117   2.690503   4.097398   4.779706   4.149116
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.169827   0.000000
    23  C    1.525641   1.086631   0.000000
    24  H    2.188345   1.757825   1.086581   0.000000
    25  O    2.938199   2.780461   3.310456   3.824665   0.000000
    26  C    1.543654   2.890005   2.551634   2.774285   2.374805
    27  H    2.142778   3.110076   2.759186   3.760758   4.003397
    28  N    2.511145   3.706505   3.162002   2.859196   3.595135
    29  C    2.578655   2.794268   3.008886   3.202666   1.296913
    30  O    3.587421   3.507105   3.759266   3.634414   2.200162
    31  H    3.846176   3.308252   4.008634   4.427147   0.961397
    32  H    2.149988   1.752070   1.084550   1.749463   4.212898
    33  Cl   4.908743   4.586970   4.390904   3.440732   5.258046
    34  H    8.141838   8.896645   8.463816   7.704263   8.454600
    35  H    7.273457   8.123608   7.857937   7.349357   6.953510
    36  O    8.140922   8.333835   8.382479   7.842194   7.028607
    37  H    8.258557   8.249599   8.422635   7.931452   6.837767
    38  H    2.151680   3.780259   3.463300   3.808289   2.668832
    39  H    2.510996   3.470359   2.765327   2.205069   4.093901
    40  H    2.967887   4.536243   3.875736   3.636993   4.306381
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481898   0.000000
    28  N    1.475732   4.602625   0.000000
    29  C    1.509811   4.261261   2.404721   0.000000
    30  O    2.393043   5.416315   2.631320   1.216024   0.000000
    31  H    3.214752   4.863193   4.271239   1.866833   2.287082
    32  H    3.480985   2.556995   4.056255   4.055097   4.841655
    33  Cl   4.290459   6.937765   3.348933   4.153422   3.476276
    34  H    6.985097  10.220848   5.644489   7.200832   6.445683
    35  H    5.852894   9.273346   4.853097   5.839239   5.096934
    36  O    6.711529  10.162314   5.959468   6.098826   5.011492
    37  H    6.846887  10.223825   6.258553   6.034907   4.900942
    38  H    1.086046   3.634561   2.081242   2.076010   2.968841
    39  H    2.056463   4.583597   1.010049   2.964585   3.159885
    40  H    2.044210   4.873244   1.007611   3.190977   3.467659
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.911001   0.000000
    33  Cl   5.452084   5.185984   0.000000
    34  H    8.689250   9.297735   5.085583   0.000000
    35  H    7.108735   8.828142   5.242562   2.500377   0.000000
    36  O    6.833097   9.427677   5.232293   3.965027   2.646833
    37  H    6.516120   9.482787   5.413125   4.876520   3.504566
    38  H    3.515429   4.279807   5.198963   7.204150   5.824928
    39  H    4.765129   3.545472   2.921732   5.810997   5.427792
    40  H    5.032591   4.645177   4.072098   5.448621   4.681570
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961465   0.000000
    38  H    6.903356   7.071901   0.000000
    39  H    6.457355   6.764110   2.862905   0.000000
    40  H    6.213026   6.628458   2.192221   1.613970   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.10D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.808223   -0.349114    0.898259
      2          6           0        4.072659    0.536243    0.835630
      3          6           0        5.363186   -0.254423    1.016613
      4          1           0        5.330948   -0.862968    1.915469
      5          1           0        6.194277    0.436898    1.111960
      6          1           0        5.562493   -0.902841    0.171881
      7          6           0        4.114626    1.403371   -0.418916
      8          1           0        3.204967    1.979457   -0.562210
      9          1           0        4.272089    0.799703   -1.308998
     10          1           0        4.937719    2.106352   -0.350867
     11          6           0        2.530068   -1.140909   -0.356919
     12          8           0        1.450365   -1.122785   -0.917256
     13          7           0        1.591773    0.428071    1.209046
     14          1           0        1.378759    0.341522    2.190003
     15          1           0        1.754702    1.410817    1.044096
     16         29           0        0.009311   -0.030537   -0.021259
     17          1           0       -3.988814    1.214323    1.669021
     18          1           0       -5.261125   -0.875724    1.991104
     19          1           0       -5.553527   -0.975984    0.259036
     20          6           0       -5.348403   -0.295856    1.076983
     21          6           0       -4.094424    0.533979    0.826925
     22          1           0       -4.384124    0.732712   -1.314273
     23          6           0       -4.211120    1.364672   -0.447404
     24          1           0       -3.325309    1.963568   -0.640587
     25          8           0       -3.512905   -1.853821   -0.783436
     26          6           0       -2.798791   -0.304167    0.868325
     27          1           0       -6.200743    0.367390    1.183527
     28          7           0       -1.600996    0.518963    1.124310
     29          6           0       -2.523534   -1.125152   -0.368504
     30          8           0       -1.439407   -1.130728   -0.919278
     31          1           0       -3.255337   -2.367755   -1.554030
     32          1           0       -5.051017    2.045910   -0.365318
     33         17           0        0.028381    1.982130   -1.409388
     34          1           0        3.973904    1.189382    1.699879
     35          1           0        2.943997   -1.088958    1.681253
     36          8           0        3.515688   -1.867948   -0.782904
     37          1           0        3.260753   -2.356964   -1.570486
     38          1           0       -2.880603   -1.027567    1.674238
     39          1           0       -1.766026    1.473927    0.839690
     40          1           0       -1.420786    0.547317    2.115269
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7314086      0.1667210      0.1583272
 Leave Link  202 at Wed Jul 21 19:13:55 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2157.2393765223 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2755
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.46D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     191
 GePol: Fraction of low-weight points (<1% of avg)   =       6.93%
 GePol: Cavity surface area                          =    365.655 Ang**2
 GePol: Cavity volume                                =    401.044 Ang**3
 Leave Link  301 at Wed Jul 21 19:13:55 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.94D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   589   589   589   589   589 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Jul 21 19:13:56 2021, MaxMem=  4294967296 cpu:        14.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 19:13:56 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999849    0.017365    0.000460    0.000712 Ang=   1.99 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75410270237    
 Leave Link  401 at Wed Jul 21 19:14:01 2021, MaxMem=  4294967296 cpu:        85.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22770075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.88D-15 for    325.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.14D-15 for   2712    540.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for    848.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.09D-11 for   2218   2201.
 E= -2905.09153314415    
 DIIS: error= 2.07D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09153314415     IErMin= 1 ErrMin= 2.07D-03
 ErrMax= 2.07D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-02 BMatP= 2.61D-02
 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.07D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.455 Goal=   None    Shift=    0.000
 GapD=    0.454 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.52D-03 MaxDP=3.16D-01              OVMax= 1.26D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.47D-03    CP:  1.02D+00
 E= -2905.10090655021     Delta-E=       -0.009373406059 Rises=F Damp=F
 DIIS: error= 3.47D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10090655021     IErMin= 2 ErrMin= 3.47D-04
 ErrMax= 3.47D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-04 BMatP= 2.61D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-03
 Coeff-Com: -0.945D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.942D-01 0.109D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.55D-04 MaxDP=2.30D-02 DE=-9.37D-03 OVMax= 3.91D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.05D-04    CP:  1.02D+00  1.08D+00
 E= -2905.10120200366     Delta-E=       -0.000295453447 Rises=F Damp=F
 DIIS: error= 2.88D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10120200366     IErMin= 3 ErrMin= 2.88D-04
 ErrMax= 2.88D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-04 BMatP= 7.31D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03
 Coeff-Com: -0.596D-01 0.505D+00 0.554D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.595D-01 0.504D+00 0.556D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.05D-05 MaxDP=5.74D-03 DE=-2.95D-04 OVMax= 1.84D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.64D-05    CP:  1.02D+00  1.09D+00  1.01D+00
 E= -2905.10127197925     Delta-E=       -0.000069975596 Rises=F Damp=F
 DIIS: error= 1.05D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10127197925     IErMin= 4 ErrMin= 1.05D-04
 ErrMax= 1.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-05 BMatP= 4.04D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03
 Coeff-Com: -0.375D-02-0.232D-01 0.196D+00 0.831D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.374D-02-0.232D-01 0.196D+00 0.831D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.77D-05 MaxDP=2.04D-03 DE=-7.00D-05 OVMax= 1.23D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.22D-05    CP:  1.02D+00  1.09D+00  1.13D+00  1.03D+00
 E= -2905.10128346519     Delta-E=       -0.000011485937 Rises=F Damp=F
 DIIS: error= 1.00D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10128346519     IErMin= 5 ErrMin= 1.00D-04
 ErrMax= 1.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 3.64D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03
 Coeff-Com:  0.315D-02-0.568D-01 0.566D-01 0.440D+00 0.557D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.314D-02-0.567D-01 0.565D-01 0.440D+00 0.557D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.63D-06 MaxDP=8.06D-04 DE=-1.15D-05 OVMax= 7.57D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.92D-06    CP:  1.02D+00  1.09D+00  1.14D+00  1.07D+00  1.10D+00
 E= -2905.10128733816     Delta-E=       -0.000003872967 Rises=F Damp=F
 DIIS: error= 9.36D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10128733816     IErMin= 6 ErrMin= 9.36D-05
 ErrMax= 9.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-06 BMatP= 1.04D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-02-0.125D-01-0.178D-01-0.171D-01 0.173D+00 0.873D+00
 Coeff:      0.150D-02-0.125D-01-0.178D-01-0.171D-01 0.173D+00 0.873D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.08D-06 MaxDP=1.04D-03 DE=-3.87D-06 OVMax= 1.06D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.35D-06    CP:  1.02D+00  1.09D+00  1.14D+00  1.10D+00  1.33D+00
                    CP:  1.47D+00
 E= -2905.10129124341     Delta-E=       -0.000003905258 Rises=F Damp=F
 DIIS: error= 8.71D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10129124341     IErMin= 7 ErrMin= 8.71D-05
 ErrMax= 8.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 2.86D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.714D-03 0.201D-01-0.339D-01-0.208D+00-0.171D+00 0.432D+00
 Coeff-Com:  0.961D+00
 Coeff:     -0.714D-03 0.201D-01-0.339D-01-0.208D+00-0.171D+00 0.432D+00
 Coeff:      0.961D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.40D-06 MaxDP=1.40D-03 DE=-3.91D-06 OVMax= 1.42D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.54D-06    CP:  1.02D+00  1.09D+00  1.13D+00  1.12D+00  1.63D+00
                    CP:  2.22D+00  1.87D+00
 E= -2905.10129592197     Delta-E=       -0.000004678554 Rises=F Damp=F
 DIIS: error= 8.03D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10129592197     IErMin= 8 ErrMin= 8.03D-05
 ErrMax= 8.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-06 BMatP= 2.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-02 0.207D-01 0.733D-02-0.494D-01-0.231D+00-0.758D+00
 Coeff-Com:  0.258D+00 0.175D+01
 Coeff:     -0.181D-02 0.207D-01 0.733D-02-0.494D-01-0.231D+00-0.758D+00
 Coeff:      0.258D+00 0.175D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.45D-05 MaxDP=2.37D-03 DE=-4.68D-06 OVMax= 3.09D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.33D-06    CP:  1.02D+00  1.09D+00  1.11D+00  1.17D+00  2.18D+00
                    CP:  3.00D+00  3.00D+00  2.91D+00
 E= -2905.10130406859     Delta-E=       -0.000008146619 Rises=F Damp=F
 DIIS: error= 6.22D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10130406859     IErMin= 9 ErrMin= 6.22D-05
 ErrMax= 6.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 1.66D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.605D-04-0.180D-01 0.513D-01 0.269D+00 0.133D+00-0.105D+01
 Coeff-Com: -0.126D+01 0.101D+01 0.186D+01
 Coeff:      0.605D-04-0.180D-01 0.513D-01 0.269D+00 0.133D+00-0.105D+01
 Coeff:     -0.126D+01 0.101D+01 0.186D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.58D-05 MaxDP=3.81D-03 DE=-8.15D-06 OVMax= 5.79D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.45D-05    CP:  1.02D+00  1.10D+00  1.07D+00  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.10131316864     Delta-E=       -0.000009100056 Rises=F Damp=F
 DIIS: error= 2.86D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10131316864     IErMin=10 ErrMin= 2.86D-05
 ErrMax= 2.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 1.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-02-0.189D-01 0.153D-01 0.129D+00 0.179D+00-0.627D-02
 Coeff-Com: -0.608D+00-0.535D+00 0.704D+00 0.114D+01
 Coeff:      0.102D-02-0.189D-01 0.153D-01 0.129D+00 0.179D+00-0.627D-02
 Coeff:     -0.608D+00-0.535D+00 0.704D+00 0.114D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.51D-05 MaxDP=2.41D-03 DE=-9.10D-06 OVMax= 3.36D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.95D-06    CP:  1.02D+00  1.10D+00  1.04D+00  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
 E= -2905.10131498907     Delta-E=       -0.000001820428 Rises=F Damp=F
 DIIS: error= 9.30D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10131498907     IErMin=11 ErrMin= 9.30D-06
 ErrMax= 9.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-08 BMatP= 2.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-03-0.140D-02-0.265D-02-0.612D-02 0.198D-01 0.105D+00
 Coeff-Com:  0.311D-01-0.200D+00-0.798D-01 0.186D+00 0.948D+00
 Coeff:      0.174D-03-0.140D-02-0.265D-02-0.612D-02 0.198D-01 0.105D+00
 Coeff:      0.311D-01-0.200D+00-0.798D-01 0.186D+00 0.948D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.96D-06 MaxDP=2.43D-04 DE=-1.82D-06 OVMax= 4.73D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.74D-07    CP:  1.02D+00  1.10D+00  1.04D+00  1.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.14D+00
 E= -2905.10131506667     Delta-E=       -0.000000077601 Rises=F Damp=F
 DIIS: error= 7.37D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10131506667     IErMin=12 ErrMin= 7.37D-06
 ErrMax= 7.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 3.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-03 0.325D-02-0.350D-02-0.267D-01-0.263D-01 0.240D-01
 Coeff-Com:  0.133D+00 0.364D-01-0.153D+00-0.167D+00 0.297D+00 0.883D+00
 Coeff:     -0.147D-03 0.325D-02-0.350D-02-0.267D-01-0.263D-01 0.240D-01
 Coeff:      0.133D+00 0.364D-01-0.153D+00-0.167D+00 0.297D+00 0.883D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.04D-07 MaxDP=1.01D-04 DE=-7.76D-08 OVMax= 1.38D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.96D-07    CP:  1.02D+00  1.10D+00  1.04D+00  1.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.18D+00  1.13D+00
 E= -2905.10131509401     Delta-E=       -0.000000027337 Rises=F Damp=F
 DIIS: error= 6.91D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10131509401     IErMin=13 ErrMin= 6.91D-06
 ErrMax= 6.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 1.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.314D-04 0.118D-03 0.968D-03 0.295D-02-0.156D-02-0.321D-01
 Coeff-Com: -0.106D-01 0.406D-01 0.322D-01-0.382D-01-0.240D+00 0.113D+00
 Coeff-Com:  0.113D+01
 Coeff:     -0.314D-04 0.118D-03 0.968D-03 0.295D-02-0.156D-02-0.321D-01
 Coeff:     -0.106D-01 0.406D-01 0.322D-01-0.382D-01-0.240D+00 0.113D+00
 Coeff:      0.113D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.94D-07 MaxDP=4.86D-05 DE=-2.73D-08 OVMax= 9.71D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.69D-07    CP:  1.02D+00  1.10D+00  1.04D+00  1.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.20D+00  1.23D+00  1.35D+00
 E= -2905.10131511724     Delta-E=       -0.000000023234 Rises=F Damp=F
 DIIS: error= 6.06D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10131511724     IErMin=14 ErrMin= 6.06D-06
 ErrMax= 6.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-09 BMatP= 1.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.921D-04-0.220D-02 0.250D-02 0.191D-01 0.161D-01-0.154D-01
 Coeff-Com: -0.104D+00-0.663D-02 0.108D+00 0.108D+00-0.297D+00-0.721D+00
 Coeff-Com:  0.206D+00 0.169D+01
 Coeff:      0.921D-04-0.220D-02 0.250D-02 0.191D-01 0.161D-01-0.154D-01
 Coeff:     -0.104D+00-0.663D-02 0.108D+00 0.108D+00-0.297D+00-0.721D+00
 Coeff:      0.206D+00 0.169D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.69D-07 MaxDP=5.54D-05 DE=-2.32D-08 OVMax= 1.95D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.63D-07    CP:  1.02D+00  1.10D+00  1.04D+00  1.32D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.21D+00  1.51D+00  2.08D+00  2.25D+00
 E= -2905.10131515226     Delta-E=       -0.000000035018 Rises=F Damp=F
 DIIS: error= 4.32D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10131515226     IErMin=15 ErrMin= 4.32D-06
 ErrMax= 4.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-09 BMatP= 8.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.759D-04-0.125D-02 0.339D-03 0.751D-02 0.936D-02 0.283D-01
 Coeff-Com: -0.535D-01-0.337D-01 0.236D-01 0.964D-01 0.386D-01-0.714D+00
 Coeff-Com: -0.114D+01 0.132D+01 0.142D+01
 Coeff:      0.759D-04-0.125D-02 0.339D-03 0.751D-02 0.936D-02 0.283D-01
 Coeff:     -0.535D-01-0.337D-01 0.236D-01 0.964D-01 0.386D-01-0.714D+00
 Coeff:     -0.114D+01 0.132D+01 0.142D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.77D-07 MaxDP=8.81D-05 DE=-3.50D-08 OVMax= 3.11D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.06D-07    CP:  1.02D+00  1.10D+00  1.04D+00  1.32D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.22D+00  1.97D+00  3.00D+00  3.00D+00  2.33D+00
 E= -2905.10131518378     Delta-E=       -0.000000031522 Rises=F Damp=F
 DIIS: error= 1.43D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10131518378     IErMin=16 ErrMin= 1.43D-06
 ErrMax= 1.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 5.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-04 0.464D-03-0.806D-03-0.501D-02-0.190D-02 0.105D-01
 Coeff-Com:  0.251D-01-0.991D-02-0.291D-01-0.106D-01 0.117D+00 0.153D-01
 Coeff-Com: -0.415D+00-0.250D+00 0.489D+00 0.107D+01
 Coeff:     -0.129D-04 0.464D-03-0.806D-03-0.501D-02-0.190D-02 0.105D-01
 Coeff:      0.251D-01-0.991D-02-0.291D-01-0.106D-01 0.117D+00 0.153D-01
 Coeff:     -0.415D+00-0.250D+00 0.489D+00 0.107D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.18D-07 MaxDP=4.19D-05 DE=-3.15D-08 OVMax= 1.50D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.09D-07    CP:  1.02D+00  1.10D+00  1.04D+00  1.32D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.23D+00  2.14D+00  3.00D+00  3.00D+00  2.87D+00
                    CP:  1.73D+00
 E= -2905.10131518878     Delta-E=       -0.000000004993 Rises=F Damp=F
 DIIS: error= 3.66D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10131518878     IErMin=17 ErrMin= 3.66D-07
 ErrMax= 3.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 1.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-04 0.335D-03-0.372D-03-0.286D-02-0.225D-02 0.783D-03
 Coeff-Com:  0.153D-01 0.146D-02-0.145D-01-0.166D-01 0.414D-01 0.132D+00
 Coeff-Com:  0.531D-01-0.318D+00-0.897D-01 0.352D+00 0.847D+00
 Coeff:     -0.145D-04 0.335D-03-0.372D-03-0.286D-02-0.225D-02 0.783D-03
 Coeff:      0.153D-01 0.146D-02-0.145D-01-0.166D-01 0.414D-01 0.132D+00
 Coeff:      0.531D-01-0.318D+00-0.897D-01 0.352D+00 0.847D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.13D-08 MaxDP=8.37D-06 DE=-4.99D-09 OVMax= 2.94D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.67D-08    CP:  1.02D+00  1.10D+00  1.04D+00  1.32D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.23D+00  2.18D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.86D+00  1.10D+00
 E= -2905.10131518900     Delta-E=       -0.000000000228 Rises=F Damp=F
 DIIS: error= 2.22D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10131518900     IErMin=18 ErrMin= 2.22D-07
 ErrMax= 2.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-11 BMatP= 1.77D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.250D-06-0.156D-04 0.152D-04 0.242D-03-0.417D-03 0.591D-03
 Coeff-Com: -0.252D-02 0.200D-02 0.263D-03-0.333D-03-0.540D-02 0.240D-01
 Coeff-Com:  0.654D-01-0.185D-01-0.908D-01-0.101D+00 0.115D+00 0.101D+01
 Coeff:      0.250D-06-0.156D-04 0.152D-04 0.242D-03-0.417D-03 0.591D-03
 Coeff:     -0.252D-02 0.200D-02 0.263D-03-0.333D-03-0.540D-02 0.240D-01
 Coeff:      0.654D-01-0.185D-01-0.908D-01-0.101D+00 0.115D+00 0.101D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.98D-08 MaxDP=6.81D-06 DE=-2.28D-10 OVMax= 6.91D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.82D-08    CP:  1.02D+00  1.10D+00  1.04D+00  1.32D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.23D+00  2.20D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.89D+00  1.09D+00  1.37D+00
 E= -2905.10131518900     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.85D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.10131518900     IErMin=19 ErrMin= 1.85D-07
 ErrMax= 1.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 3.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-05-0.467D-04 0.581D-04 0.437D-03 0.345D-03-0.305D-03
 Coeff-Com: -0.237D-02 0.124D-03 0.243D-02 0.240D-02-0.849D-02-0.294D-01
 Coeff-Com: -0.127D-01 0.644D-01 0.269D-01-0.626D-01-0.197D+00-0.718D-01
 Coeff-Com:  0.129D+01
 Coeff:      0.180D-05-0.467D-04 0.581D-04 0.437D-03 0.345D-03-0.305D-03
 Coeff:     -0.237D-02 0.124D-03 0.243D-02 0.240D-02-0.849D-02-0.294D-01
 Coeff:     -0.127D-01 0.644D-01 0.269D-01-0.626D-01-0.197D+00-0.718D-01
 Coeff:      0.129D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.95D-08 MaxDP=3.02D-06 DE= 5.46D-12 OVMax= 3.79D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.15D-08    CP:  1.02D+00  1.10D+00  1.04D+00  1.32D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.23D+00  2.21D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.89D+00  1.11D+00  1.62D+00  1.27D+00
 E= -2905.10131518901     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 1.55D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10131518901     IErMin=20 ErrMin= 1.55D-07
 ErrMax= 1.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-12 BMatP= 1.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.169D-06 0.454D-05 0.233D-05-0.546D-04 0.104D-03-0.465D-03
 Coeff-Com:  0.846D-03-0.391D-03 0.328D-04-0.300D-03 0.123D-02-0.205D-02
 Coeff-Com: -0.107D-01-0.377D-02 0.148D-01 0.299D-01 0.915D-02-0.208D+00
 Coeff-Com: -0.239D+00 0.141D+01
 Coeff:     -0.169D-06 0.454D-05 0.233D-05-0.546D-04 0.104D-03-0.465D-03
 Coeff:      0.846D-03-0.391D-03 0.328D-04-0.300D-03 0.123D-02-0.205D-02
 Coeff:     -0.107D-01-0.377D-02 0.148D-01 0.299D-01 0.915D-02-0.208D+00
 Coeff:     -0.239D+00 0.141D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.15D-08 MaxDP=1.26D-06 DE=-1.46D-11 OVMax= 2.99D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10131518904     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 1.32D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10131518904     IErMin=20 ErrMin= 1.32D-07
 ErrMax= 1.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-12 BMatP= 5.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-04-0.341D-04-0.230D-03-0.177D-03 0.251D-03 0.138D-02
 Coeff-Com: -0.320D-03-0.145D-02-0.129D-02 0.599D-02 0.227D-01 0.107D-01
 Coeff-Com: -0.465D-01-0.243D-01 0.410D-01 0.155D+00 0.790D-01-0.106D+01
 Coeff-Com: -0.304D-01 0.185D+01
 Coeff:      0.181D-04-0.341D-04-0.230D-03-0.177D-03 0.251D-03 0.138D-02
 Coeff:     -0.320D-03-0.145D-02-0.129D-02 0.599D-02 0.227D-01 0.107D-01
 Coeff:     -0.465D-01-0.243D-01 0.410D-01 0.155D+00 0.790D-01-0.106D+01
 Coeff:     -0.304D-01 0.185D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.10D-08 MaxDP=2.85D-06 DE=-2.46D-11 OVMax= 4.76D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.09D-08    CP:  1.00D+00
 E= -2905.10131518901     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 8.92D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10131518904     IErMin=20 ErrMin= 8.92D-08
 ErrMax= 8.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-12 BMatP= 3.96D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.565D-05 0.774D-05-0.983D-04 0.361D-03-0.408D-03 0.206D-03
 Coeff-Com: -0.217D-03 0.738D-04 0.103D-03 0.466D-02 0.850D-02-0.433D-02
 Coeff-Com: -0.130D-01-0.136D-01 0.163D-01 0.140D+00-0.761D-03-0.872D+00
 Coeff-Com:  0.256D+00 0.148D+01
 Coeff:     -0.565D-05 0.774D-05-0.983D-04 0.361D-03-0.408D-03 0.206D-03
 Coeff:     -0.217D-03 0.738D-04 0.103D-03 0.466D-02 0.850D-02-0.433D-02
 Coeff:     -0.130D-01-0.136D-01 0.163D-01 0.140D+00-0.761D-03-0.872D+00
 Coeff:      0.256D+00 0.148D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.37D-08 MaxDP=1.46D-06 DE= 2.73D-11 OVMax= 4.08D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.01D-09    CP:  1.00D+00  1.49D+00
 E= -2905.10131518904     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 4.77D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10131518904     IErMin=20 ErrMin= 4.77D-08
 ErrMax= 4.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-13 BMatP= 1.89D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-04-0.973D-05 0.464D-04-0.322D-03 0.259D-03 0.234D-03
 Coeff-Com:  0.209D-03-0.218D-02-0.941D-02-0.479D-02 0.200D-01 0.108D-01
 Coeff-Com: -0.186D-01-0.735D-01-0.271D-01 0.537D+00-0.102D+00-0.940D+00
 Coeff-Com:  0.224D+00 0.139D+01
 Coeff:      0.193D-04-0.973D-05 0.464D-04-0.322D-03 0.259D-03 0.234D-03
 Coeff:      0.209D-03-0.218D-02-0.941D-02-0.479D-02 0.200D-01 0.108D-01
 Coeff:     -0.186D-01-0.735D-01-0.271D-01 0.537D+00-0.102D+00-0.940D+00
 Coeff:      0.224D+00 0.139D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.13D-08 MaxDP=1.61D-06 DE=-2.82D-11 OVMax= 2.87D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.79D-09    CP:  1.00D+00  1.64D+00  1.93D+00
 E= -2905.10131518900     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 1.79D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10131518904     IErMin=20 ErrMin= 1.79D-08
 ErrMax= 1.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-13 BMatP= 7.30D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.445D-04-0.915D-04 0.944D-04-0.947D-04 0.116D-03 0.718D-04
 Coeff-Com: -0.343D-03-0.384D-02-0.421D-02 0.597D-02 0.691D-02 0.566D-03
 Coeff-Com: -0.209D-01-0.481D-01 0.119D+00 0.255D+00-0.303D+00-0.422D+00
 Coeff-Com:  0.321D+00 0.109D+01
 Coeff:      0.445D-04-0.915D-04 0.944D-04-0.947D-04 0.116D-03 0.718D-04
 Coeff:     -0.343D-03-0.384D-02-0.421D-02 0.597D-02 0.691D-02 0.566D-03
 Coeff:     -0.209D-01-0.481D-01 0.119D+00 0.255D+00-0.303D+00-0.422D+00
 Coeff:      0.321D+00 0.109D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.53D-09 MaxDP=7.66D-07 DE= 3.46D-11 OVMax= 1.14D-06

 Error on total polarization charges =  0.01632
 SCF Done:  E(UBHandHLYP) =  -2905.10131519     A.U. after   24 cycles
            NFock= 24  Conv=0.45D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900695311165D+03 PE=-1.118900937179D+04 EE= 3.225973368914D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul 21 19:25:41 2021, MaxMem=  4294967296 cpu:     11143.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.89266645D+02


 **** Warning!!: The largest beta MO coefficient is  0.92792862D+02

 Leave Link  801 at Wed Jul 21 19:25:41 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Jul 21 19:25:43 2021, MaxMem=  4294967296 cpu:        21.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 19:25:43 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 19:40:15 2021, MaxMem=  4294967296 cpu:     13908.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.06D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.29D+01 6.21D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.22D-01 7.94D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.14D-03 3.95D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.75D-05 6.90D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.55D-07 7.43D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.79D-09 6.13D-06.
     33 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.70D-11 4.99D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.39D-13 3.42D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.59D-15 3.81D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.76D-16 1.79D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension   866 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 21 21:08:27 2021, MaxMem=  4294967296 cpu:     84581.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Wed Jul 21 21:08:46 2021, MaxMem=  4294967296 cpu:       296.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 21 21:08:46 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 21 21:18:35 2021, MaxMem=  4294967296 cpu:      9410.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.91411393D-02-3.08182637D+00 4.22172967D+00
 Polarizability= 2.47353614D+02-1.43822284D-01 2.03251995D+02
                -1.11930007D-01 1.43879456D+00 2.00293501D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000047745   -0.000040359   -0.000082824
      2        6           0.000031484    0.000008483   -0.000041593
      3        6          -0.000014201   -0.000032097    0.000053403
      4        1          -0.000011045   -0.000024718   -0.000010244
      5        1          -0.000004706   -0.000016746   -0.000009343
      6        1           0.000001136   -0.000010258   -0.000010148
      7        6           0.000122390    0.000161961    0.000062489
      8        1          -0.000040464    0.000075062    0.000021378
      9        1           0.000058989    0.000052152    0.000041932
     10        1           0.000016114   -0.000005869    0.000032881
     11        6          -0.000241548   -0.000120711   -0.000052741
     12        8           0.000110895   -0.000057540    0.000287168
     13        7          -0.000068122    0.000127100   -0.000199304
     14        1          -0.000028448   -0.000148196    0.000043839
     15        1           0.000070471   -0.000073257   -0.000101086
     16       29          -0.000265008    0.000010894   -0.000098168
     17        1           0.000007351    0.000011462    0.000010328
     18        1          -0.000022018   -0.000007096   -0.000019704
     19        1           0.000000796    0.000000857   -0.000017926
     20        6          -0.000001664   -0.000006867   -0.000001906
     21        6           0.000021890    0.000027168    0.000011449
     22        1          -0.000017927    0.000044262    0.000009836
     23        6          -0.000028628    0.000018881    0.000029758
     24        1          -0.000039539    0.000106068    0.000054894
     25        8          -0.000030365   -0.000038691   -0.000014031
     26        6          -0.000018351    0.000033142    0.000047063
     27        1           0.000004490    0.000003077   -0.000013257
     28        7           0.000074700   -0.000002077    0.000038013
     29        6           0.000087449   -0.000000271   -0.000101818
     30        8           0.000162233   -0.000153209   -0.000096317
     31        1           0.000023466   -0.000009681   -0.000020690
     32        1           0.000000851    0.000016607    0.000011382
     33       17           0.000018301    0.000007672    0.000179933
     34        1           0.000010191   -0.000045354    0.000048399
     35        1           0.000008987    0.000046546   -0.000084534
     36        8          -0.000068350    0.000030973   -0.000002448
     37        1           0.000003728   -0.000012842    0.000010166
     38        1          -0.000047956   -0.000074000    0.000017505
     39        1          -0.000031365    0.000028547   -0.000009258
     40        1           0.000096049    0.000068922   -0.000024474
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000287168 RMS     0.000072639
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 21 21:18:35 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000399923 RMS     0.000079628
 Search for a local minimum.
 Step number   2 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .79628D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.38D-05 DEPred=-5.46D-05 R=-2.54D-01
 Trust test=-2.54D-01 RLast= 2.32D-01 DXMaxT set to 1.50D-01
 ITU= -1  0
     Eigenvalues ---   -0.00163   0.00068   0.00080   0.00183   0.00203
     Eigenvalues ---    0.00215   0.00219   0.00269   0.00316   0.00325
     Eigenvalues ---    0.00633   0.00735   0.00802   0.01021   0.01216
     Eigenvalues ---    0.01559   0.01702   0.01964   0.01985   0.02536
     Eigenvalues ---    0.02920   0.03011   0.03439   0.03531   0.03848
     Eigenvalues ---    0.03856   0.04095   0.04241   0.04469   0.04582
     Eigenvalues ---    0.04596   0.04711   0.04720   0.04768   0.04788
     Eigenvalues ---    0.04815   0.04861   0.04873   0.04897   0.04920
     Eigenvalues ---    0.05020   0.05044   0.05065   0.05122   0.05401
     Eigenvalues ---    0.05631   0.05808   0.05834   0.06307   0.07920
     Eigenvalues ---    0.08164   0.09297   0.09335   0.12640   0.12675
     Eigenvalues ---    0.12835   0.13018   0.13135   0.13676   0.13887
     Eigenvalues ---    0.14276   0.14529   0.15200   0.15255   0.15695
     Eigenvalues ---    0.15827   0.16144   0.16180   0.17591   0.17641
     Eigenvalues ---    0.18508   0.19190   0.19449   0.19498   0.21257
     Eigenvalues ---    0.21371   0.23806   0.24719   0.27401   0.27607
     Eigenvalues ---    0.30466   0.30593   0.31316   0.31586   0.31933
     Eigenvalues ---    0.32100   0.34040   0.34330   0.34970   0.34985
     Eigenvalues ---    0.35010   0.35017   0.35190   0.35192   0.35309
     Eigenvalues ---    0.35319   0.35580   0.35702   0.36054   0.36128
     Eigenvalues ---    0.36187   0.36222   0.36917   0.37126   0.46755
     Eigenvalues ---    0.46931   0.47780   0.47835   0.49903   0.50361
     Eigenvalues ---    0.54984   0.55022   0.80543   0.81398
 Eigenvalue     1 is  -1.63D-03 should be greater than     0.000000 Eigenvector:
                          D49       D50       D18       D24       D21
   1                    0.27055   0.25093   0.23430   0.22142   0.19661
                          D16       D17       D22       D10       A40
   1                    0.19384   0.18395   0.18097  -0.18063  -0.17654
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.63201014D-03 EMin=-1.63153032D-03
 I=     1 Eig=   -1.63D-03 Dot1= -1.04D-05
 I=     1 Stepn= -3.75D-01 RXN=   3.75D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.04D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  3.75D-01 in eigenvector direction(s).  Step.Grad= -1.57D-06.
 Quintic linear search produced a step of -0.70123.
 Iteration  1 RMS(Cart)=  0.05577824 RMS(Int)=  0.00073919
 Iteration  2 RMS(Cart)=  0.00145312 RMS(Int)=  0.00009885
 Iteration  3 RMS(Cart)=  0.00000052 RMS(Int)=  0.00009885
 ITry= 1 IFail=0 DXMaxC= 2.15D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91935   0.00026  -0.00071   0.00182   0.00111   2.92046
    R2        2.85329   0.00008  -0.00055  -0.00043  -0.00126   2.85203
    R3        2.79037   0.00000  -0.00077   0.00129   0.00033   2.79071
    R4        2.05180  -0.00009   0.00032  -0.00098  -0.00066   2.05113
    R5        2.88043   0.00000  -0.00004  -0.00079  -0.00083   2.87961
    R6        2.88303   0.00009   0.00032   0.00082   0.00113   2.88416
    R7        2.05561   0.00001  -0.00011   0.00002  -0.00009   2.05552
    R8        2.05217   0.00000   0.00007  -0.00011  -0.00004   2.05213
    R9        2.05079  -0.00001   0.00001   0.00007   0.00008   2.05087
   R10        2.04732   0.00001   0.00006   0.00017   0.00023   2.04755
   R11        2.05267   0.00007   0.00045   0.00024   0.00069   2.05336
   R12        2.05403  -0.00004  -0.00024   0.00083   0.00058   2.05462
   R13        2.04954   0.00001  -0.00004   0.00007   0.00003   2.04957
   R14        2.29900  -0.00013  -0.00027  -0.00032  -0.00064   2.29836
   R15        2.45046  -0.00006   0.00001   0.00051   0.00052   2.45098
   R16        3.81353  -0.00011  -0.00301   0.00576   0.00300   3.81652
   R17        1.90398   0.00006  -0.00006   0.00004  -0.00001   1.90396
   R18        1.90810  -0.00004  -0.00001  -0.00014  -0.00015   1.90796
   R19        3.88575  -0.00015   0.00904  -0.01562  -0.00644   3.87931
   R20        3.87618  -0.00004  -0.00403   0.00943   0.00519   3.88137
   R21        3.83370  -0.00002   0.00922  -0.01171  -0.00262   3.83108
   R22        4.62041  -0.00009  -0.01404   0.01377  -0.00027   4.62014
   R23        2.05550   0.00001   0.00004  -0.00008  -0.00003   2.05547
   R24        2.05232  -0.00001  -0.00002   0.00009   0.00007   2.05239
   R25        2.04727   0.00001  -0.00006   0.00007   0.00001   2.04728
   R26        2.88059   0.00001   0.00005   0.00010   0.00014   2.88073
   R27        2.05079   0.00000   0.00000  -0.00001  -0.00002   2.05078
   R28        2.88304   0.00003   0.00007  -0.00008  -0.00001   2.88304
   R29        2.91708   0.00016  -0.00002  -0.00026  -0.00028   2.91680
   R30        2.05343  -0.00002   0.00013  -0.00024  -0.00011   2.05332
   R31        2.05334   0.00001  -0.00008   0.00014   0.00007   2.05341
   R32        2.04950   0.00000   0.00005  -0.00010  -0.00005   2.04945
   R33        2.45081   0.00005   0.00059  -0.00102  -0.00043   2.45038
   R34        1.81678   0.00002   0.00000   0.00010   0.00010   1.81688
   R35        2.78873   0.00004   0.00007  -0.00097  -0.00083   2.78790
   R36        2.85313   0.00019   0.00046  -0.00026   0.00047   2.85360
   R37        2.05233   0.00007   0.00012  -0.00011   0.00002   2.05235
   R38        1.90872   0.00004   0.00013  -0.00005   0.00008   1.90879
   R39        1.90411  -0.00001  -0.00001  -0.00011  -0.00012   1.90399
   R40        2.29795   0.00003  -0.00049   0.00109   0.00075   2.29870
   R41        1.81691  -0.00001   0.00003  -0.00009  -0.00005   1.81685
    A1        2.00162   0.00038   0.00111  -0.00892  -0.00769   1.99393
    A2        1.96186  -0.00008   0.00100  -0.00587  -0.00470   1.95715
    A3        1.89378  -0.00015   0.00032   0.00391   0.00416   1.89794
    A4        1.87467  -0.00015  -0.00034   0.00201   0.00126   1.87593
    A5        1.83920  -0.00010  -0.00134   0.00495   0.00371   1.84291
    A6        1.88586   0.00008  -0.00103   0.00538   0.00439   1.89026
    A7        1.97239  -0.00023  -0.00056   0.00207   0.00151   1.97390
    A8        1.96231   0.00040  -0.00028  -0.00361  -0.00389   1.95842
    A9        1.81068  -0.00008   0.00033  -0.00042  -0.00009   1.81059
   A10        1.94892  -0.00007   0.00091   0.00030   0.00121   1.95013
   A11        1.86919   0.00009  -0.00022   0.00058   0.00036   1.86955
   A12        1.89079  -0.00012  -0.00023   0.00125   0.00102   1.89181
   A13        1.94316  -0.00001  -0.00067   0.00089   0.00021   1.94338
   A14        1.90538   0.00000   0.00059  -0.00090  -0.00031   1.90507
   A15        1.95372   0.00000  -0.00005  -0.00005  -0.00010   1.95362
   A16        1.88282   0.00001  -0.00007   0.00046   0.00039   1.88321
   A17        1.89172   0.00000   0.00009   0.00004   0.00013   1.89185
   A18        1.88482   0.00000   0.00013  -0.00044  -0.00031   1.88451
   A19        1.96804   0.00003  -0.00058   0.00058   0.00000   1.96804
   A20        1.94089   0.00003   0.00026  -0.00158  -0.00132   1.93956
   A21        1.91525  -0.00004   0.00028   0.00060   0.00087   1.91612
   A22        1.88372   0.00001   0.00037  -0.00250  -0.00212   1.88160
   A23        1.87556   0.00000  -0.00062   0.00453   0.00390   1.87947
   A24        1.87697  -0.00002   0.00030  -0.00157  -0.00127   1.87570
   A25        2.13953   0.00007  -0.00098   0.00243   0.00111   2.14064
   A26        2.01206  -0.00004   0.00078  -0.00330  -0.00235   2.00971
   A27        2.13130  -0.00002   0.00020   0.00100   0.00136   2.13266
   A28        2.02340   0.00000   0.00284  -0.00485  -0.00180   2.02160
   A29        1.91121  -0.00002  -0.00149   0.00304   0.00160   1.91281
   A30        1.92299  -0.00008   0.00073  -0.00159  -0.00081   1.92218
   A31        1.97216   0.00009  -0.00195   0.00439   0.00233   1.97450
   A32        1.85123   0.00007  -0.00086   0.00235   0.00146   1.85268
   A33        1.98305  -0.00011  -0.00427   0.00697   0.00271   1.98576
   A34        1.81678   0.00006   0.00847  -0.01645  -0.00793   1.80885
   A35        1.40688  -0.00001  -0.00245   0.00482   0.00184   1.40872
   A36        2.83566  -0.00002   0.01200  -0.03640  -0.02440   2.81126
   A37        1.59067  -0.00005  -0.00209  -0.00024  -0.00269   1.58798
   A38        1.75981   0.00009  -0.00859   0.02093   0.01235   1.77216
   A39        1.78264  -0.00002  -0.00237   0.00439   0.00249   1.78513
   A40        2.78011  -0.00006  -0.04186   0.06620   0.02436   2.80448
   A41        1.72146  -0.00003   0.02877  -0.05947  -0.03077   1.69069
   A42        1.40188   0.00005  -0.00030  -0.00212  -0.00211   1.39976
   A43        1.67365  -0.00006  -0.00460   0.01827   0.01371   1.68736
   A44        1.77284   0.00009   0.01391  -0.00842   0.00545   1.77829
   A45        1.89179  -0.00001  -0.00009   0.00003  -0.00006   1.89173
   A46        1.94188   0.00003   0.00054  -0.00090  -0.00036   1.94153
   A47        1.88262   0.00000   0.00006  -0.00017  -0.00010   1.88252
   A48        1.95375  -0.00001  -0.00003   0.00014   0.00012   1.95387
   A49        1.88504   0.00000  -0.00005   0.00013   0.00007   1.88511
   A50        1.90657  -0.00002  -0.00044   0.00077   0.00033   1.90690
   A51        1.86855   0.00006   0.00017  -0.00022  -0.00004   1.86851
   A52        1.88969  -0.00008   0.00003   0.00007   0.00011   1.88980
   A53        1.81044  -0.00003  -0.00075   0.00099   0.00024   1.81067
   A54        1.95036  -0.00008  -0.00086   0.00111   0.00025   1.95061
   A55        1.97195  -0.00010   0.00099  -0.00147  -0.00048   1.97146
   A56        1.96301   0.00022   0.00039  -0.00044  -0.00005   1.96297
   A57        1.94106   0.00003   0.00022  -0.00015   0.00007   1.94113
   A58        1.96736   0.00003   0.00108  -0.00102   0.00006   1.96743
   A59        1.91561  -0.00002  -0.00049   0.00063   0.00015   1.91576
   A60        1.88442   0.00001   0.00004   0.00026   0.00030   1.88472
   A61        1.87799  -0.00002  -0.00021   0.00038   0.00017   1.87817
   A62        1.87400  -0.00004  -0.00072  -0.00005  -0.00077   1.87323
   A63        1.93094  -0.00002  -0.00051   0.00048  -0.00003   1.93091
   A64        1.96389  -0.00006  -0.00141   0.00272   0.00126   1.96515
   A65        2.01119   0.00020   0.00082  -0.00113  -0.00031   2.01087
   A66        1.89477  -0.00006  -0.00020   0.00030   0.00011   1.89488
   A67        1.87279  -0.00008   0.00039  -0.00188  -0.00145   1.87134
   A68        1.87963   0.00007   0.00076  -0.00171  -0.00094   1.87869
   A69        1.83323  -0.00007  -0.00025   0.00156   0.00128   1.83451
   A70        1.97241   0.00003   0.00223  -0.00404  -0.00218   1.97023
   A71        1.79689   0.00004  -0.00487   0.00574   0.00095   1.79784
   A72        2.00027  -0.00010   0.00254  -0.00104   0.00165   2.00192
   A73        1.92395  -0.00002  -0.00091   0.00008  -0.00076   1.92319
   A74        1.90864   0.00005   0.00105   0.00056   0.00178   1.91042
   A75        1.85433  -0.00001  -0.00074  -0.00081  -0.00161   1.85272
   A76        2.01366   0.00001  -0.00094   0.00224   0.00126   2.01492
   A77        2.13251  -0.00005   0.00015  -0.00038  -0.00026   2.13225
   A78        2.13657   0.00003   0.00074  -0.00181  -0.00099   2.13558
   A79        2.01936  -0.00004  -0.00219   0.00337   0.00077   2.02013
   A80        1.93128   0.00003   0.00010   0.00041   0.00051   1.93179
    D1       -1.35316   0.00003  -0.00728   0.00113  -0.00626  -1.35942
    D2        0.87272   0.00007  -0.00673   0.00021  -0.00663   0.86609
    D3        2.91176   0.00008  -0.00694  -0.00030  -0.00735   2.90441
    D4        2.78201  -0.00001  -0.00851   0.01025   0.00184   2.78385
    D5       -1.27529   0.00003  -0.00797   0.00933   0.00147  -1.27382
    D6        0.76375   0.00004  -0.00818   0.00882   0.00075   0.76449
    D7        0.69745   0.00003  -0.00806   0.00458  -0.00347   0.69398
    D8        2.92333   0.00008  -0.00751   0.00366  -0.00384   2.91949
    D9       -1.32082   0.00009  -0.00772   0.00315  -0.00457  -1.32538
   D10       -2.23888  -0.00004  -0.01454   0.06774   0.05323  -2.18565
   D11        0.92803   0.00000  -0.01435   0.06201   0.04764   0.97567
   D12       -0.04472   0.00002  -0.01270   0.05523   0.04261  -0.00211
   D13        3.12219   0.00006  -0.01251   0.04950   0.03702  -3.12398
   D14        1.96291  -0.00001  -0.01466   0.06462   0.04998   2.01288
   D15       -1.15337   0.00003  -0.01447   0.05890   0.04438  -1.10898
   D16       -1.72573   0.00018   0.01332  -0.07269  -0.05938  -1.78511
   D17        0.30400   0.00021   0.01182  -0.06898  -0.05715   0.24686
   D18        2.32796   0.00028   0.02169  -0.08786  -0.06614   2.26182
   D19        2.33978  -0.00015   0.01144  -0.05856  -0.04714   2.29264
   D20       -1.91367  -0.00012   0.00994  -0.05485  -0.04491  -1.95858
   D21        0.11029  -0.00005   0.01981  -0.07373  -0.05390   0.05638
   D22        0.36344   0.00001   0.01364  -0.06786  -0.05419   0.30924
   D23        2.39317   0.00003   0.01215  -0.06415  -0.05196   2.34121
   D24       -1.86606   0.00010   0.02202  -0.08303  -0.06095  -1.92701
   D25       -0.91735   0.00015  -0.00238  -0.00349  -0.00587  -0.92322
   D26       -2.99418   0.00015  -0.00226  -0.00403  -0.00628  -3.00046
   D27        1.20315   0.00015  -0.00278  -0.00285  -0.00563   1.19752
   D28        3.13295  -0.00014  -0.00231  -0.00052  -0.00283   3.13012
   D29        1.05611  -0.00015  -0.00219  -0.00105  -0.00324   1.05287
   D30       -1.02975  -0.00014  -0.00271   0.00012  -0.00258  -1.03233
   D31        1.06571  -0.00001  -0.00241  -0.00257  -0.00498   1.06073
   D32       -1.01112  -0.00002  -0.00228  -0.00310  -0.00539  -1.01651
   D33       -3.09698  -0.00001  -0.00281  -0.00192  -0.00473  -3.10172
   D34        0.90905   0.00005  -0.00042  -0.02099  -0.02141   0.88764
   D35       -1.20960   0.00000  -0.00069  -0.01701  -0.01770  -1.22730
   D36        2.99909   0.00003  -0.00140  -0.01446  -0.01586   2.98324
   D37       -3.13586   0.00001  -0.00065  -0.02092  -0.02157   3.12576
   D38        1.02868  -0.00004  -0.00092  -0.01694  -0.01786   1.01082
   D39       -1.04581  -0.00001  -0.00163  -0.01439  -0.01602  -1.06183
   D40       -1.08156   0.00000  -0.00053  -0.01925  -0.01978  -1.10134
   D41        3.08298  -0.00005  -0.00080  -0.01528  -0.01607   3.06690
   D42        1.00849  -0.00002  -0.00151  -0.01272  -0.01423   0.99426
   D43       -0.04724   0.00003  -0.00189  -0.00611  -0.00812  -0.05537
   D44        3.06732  -0.00001  -0.00208  -0.00005  -0.00219   3.06513
   D45        3.11920  -0.00005  -0.00099   0.00590   0.00493   3.12413
   D46        0.00279  -0.00001  -0.00078   0.00017  -0.00063   0.00217
   D47        0.08705  -0.00005   0.01083  -0.03080  -0.01987   0.06718
   D48       -1.66874   0.00005   0.02205  -0.04544  -0.02358  -1.69232
   D49       -2.72129   0.00000   0.05445  -0.10146  -0.04722  -2.76851
   D50        1.78141  -0.00009   0.04120  -0.09410  -0.05299   1.72842
   D51       -0.10848   0.00004  -0.01718   0.05967   0.04242  -0.06606
   D52        2.72547   0.00002  -0.00556   0.02362   0.01793   2.74341
   D53        1.07198  -0.00005   0.01676  -0.01084   0.00605   1.07804
   D54       -1.84759  -0.00005  -0.00394   0.02924   0.02524  -1.82235
   D55       -2.29981   0.00009  -0.01000   0.04599   0.03597  -2.26384
   D56        0.53414   0.00007   0.00162   0.00995   0.01148   0.54562
   D57       -1.11934   0.00000   0.02393  -0.02451  -0.00040  -1.11975
   D58        2.24427   0.00000   0.00324   0.01556   0.01878   2.26306
   D59        1.97776   0.00003  -0.01196   0.04970   0.03769   2.01545
   D60       -1.47147   0.00001  -0.00034   0.01365   0.01320  -1.45827
   D61       -3.12496  -0.00006   0.02197  -0.02081   0.00132  -3.12364
   D62        0.23865  -0.00006   0.00128   0.01927   0.02050   0.25916
   D63       -0.90119  -0.00005   0.03070  -0.03372  -0.00297  -0.90416
   D64       -2.97637  -0.00006   0.03367  -0.03532  -0.00155  -2.97792
   D65        1.30139  -0.00003   0.03635  -0.03738  -0.00098   1.30041
   D66       -2.59906   0.00005   0.03971  -0.04153  -0.00188  -2.60094
   D67        1.60895   0.00003   0.04268  -0.04313  -0.00047   1.60848
   D68       -0.39648   0.00007   0.04536  -0.04519   0.00011  -0.39638
   D69        0.17690  -0.00001  -0.00339   0.02646   0.02303   0.19993
   D70       -1.89828  -0.00002  -0.00043   0.02486   0.02444  -1.87383
   D71        2.37948   0.00001   0.00226   0.02280   0.02502   2.40450
   D72        1.93585   0.00009   0.01144   0.01493   0.02630   1.96215
   D73       -0.13933   0.00008   0.01440   0.01333   0.02772  -0.11161
   D74       -2.14476   0.00011   0.01709   0.01127   0.02829  -2.11646
   D75        2.74681  -0.00001   0.01706  -0.06213  -0.04512   2.70169
   D76        1.59729   0.00008  -0.01265   0.00084  -0.01202   1.58527
   D77       -0.12615   0.00002   0.00163  -0.02151  -0.01982  -0.14598
   D78       -1.76840   0.00008   0.00863  -0.04129  -0.03272  -1.80112
   D79       -1.06474  -0.00001  -0.00423   0.00419  -0.00003  -1.06477
   D80       -3.13106   0.00009  -0.00389   0.00361  -0.00028  -3.13133
   D81        0.91741  -0.00006  -0.00452   0.00449  -0.00002   0.91739
   D82        3.09875  -0.00002  -0.00448   0.00469   0.00022   3.09897
   D83        1.03244   0.00008  -0.00414   0.00411  -0.00003   1.03241
   D84       -1.20228  -0.00007  -0.00477   0.00499   0.00023  -1.20206
   D85        1.01181  -0.00001  -0.00410   0.00393  -0.00017   1.01165
   D86       -1.05450   0.00009  -0.00376   0.00335  -0.00041  -1.05492
   D87        2.99396  -0.00006  -0.00439   0.00423  -0.00016   2.99380
   D88       -3.07690   0.00002  -0.00603   0.00323  -0.00280  -3.07970
   D89        1.08708  -0.00004  -0.00701   0.00373  -0.00328   1.08380
   D90       -1.00080   0.00001  -0.00646   0.00402  -0.00245  -1.00325
   D91       -1.02323   0.00001  -0.00630   0.00366  -0.00263  -1.02587
   D92        3.14075  -0.00005  -0.00728   0.00416  -0.00312   3.13763
   D93        1.05287   0.00000  -0.00673   0.00445  -0.00228   1.05059
   D94        1.21624  -0.00001  -0.00535   0.00222  -0.00312   1.21312
   D95       -0.90296  -0.00007  -0.00633   0.00272  -0.00360  -0.90656
   D96       -2.99084  -0.00003  -0.00578   0.00301  -0.00277  -2.99361
   D97       -0.75599  -0.00003  -0.00927   0.01046   0.00119  -0.75479
   D98       -2.91079  -0.00004  -0.00928   0.01167   0.00238  -2.90841
   D99        1.32272  -0.00003  -0.00933   0.01019   0.00087   1.32359
   D100      -2.77314  -0.00004  -0.00950   0.01083   0.00133  -2.77181
   D101       1.35524  -0.00005  -0.00951   0.01204   0.00252   1.35776
   D102      -0.69443  -0.00004  -0.00956   0.01056   0.00101  -0.69342
   D103       1.28194  -0.00004  -0.00949   0.01092   0.00144   1.28338
   D104      -0.87286  -0.00004  -0.00949   0.01213   0.00262  -0.87024
   D105      -2.92253  -0.00004  -0.00954   0.01065   0.00111  -2.92142
   D106      -3.10924   0.00005   0.00181  -0.00059   0.00123  -3.10800
   D107       0.00085   0.00001   0.00027   0.00118   0.00143   0.00227
   D108      -2.42241  -0.00014   0.00387  -0.02567  -0.02175  -2.44416
   D109      -0.42244  -0.00009  -0.00142  -0.02092  -0.02237  -0.44481
   D110       1.61010  -0.00007  -0.00222  -0.02152  -0.02372   1.58639
   D111      -0.19233   0.00002   0.00422  -0.02664  -0.02237  -0.21470
   D112       1.80764   0.00007  -0.00107  -0.02189  -0.02299   1.78465
   D113      -2.44300   0.00008  -0.00188  -0.02249  -0.02433  -2.46734
   D114       1.77325  -0.00007   0.00447  -0.02655  -0.02202   1.75123
   D115      -2.50996  -0.00001  -0.00081  -0.02180  -0.02264  -2.53260
   D116      -0.47742   0.00000  -0.00162  -0.02240  -0.02399  -0.50141
   D117      -0.87086  -0.00004  -0.00629   0.01399   0.00769  -0.86316
   D118       2.30232   0.00000  -0.00474   0.01219   0.00749   2.30981
   D119      -3.07313  -0.00004  -0.00533   0.01275   0.00743  -3.06570
   D120       0.10005  -0.00001  -0.00378   0.01095   0.00722   0.10728
   D121       1.21316  -0.00005  -0.00625   0.01479   0.00854   1.22169
   D122      -1.89685  -0.00002  -0.00470   0.01299   0.00833  -1.88852
   D123      -3.06035   0.00002   0.00239   0.00996   0.01233  -3.04802
   D124       0.04751  -0.00001   0.00072   0.01193   0.01258   0.06009
         Item               Value     Threshold  Converged?
 Maximum Force            0.000400     0.000450     YES
 RMS     Force            0.000080     0.000300     YES
 Maximum Displacement     0.214622     0.001800     NO 
 RMS     Displacement     0.055914     0.001200     NO 
 Predicted change in Energy=-1.742965D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 21:18:35 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.823652   -0.416962    0.944618
      2          6           0        4.065037    0.499446    0.857717
      3          6           0        5.378909   -0.258413    1.004082
      4          1           0        5.385864   -0.867579    1.903045
      5          1           0        6.194504    0.453796    1.077441
      6          1           0        5.572080   -0.901544    0.153746
      7          6           0        4.051975    1.371238   -0.394959
      8          1           0        3.115838    1.907557   -0.524135
      9          1           0        4.219954    0.775492   -1.288823
     10          1           0        4.847717    2.106090   -0.339150
     11          6           0        2.540000   -1.197324   -0.315677
     12          8           0        1.465336   -1.158145   -0.883827
     13          7           0        1.599435    0.335278    1.285651
     14          1           0        1.378125    0.197285    2.258845
     15          1           0        1.757080    1.325953    1.171208
     16         29           0        0.033293   -0.055377    0.017287
     17          1           0       -3.984927    1.117162    1.736157
     18          1           0       -5.258092   -0.988795    1.919462
     19          1           0       -5.542002   -0.979951    0.183112
     20          6           0       -5.341201   -0.352549    1.043194
     21          6           0       -4.086070    0.491290    0.852321
     22          1           0       -4.361542    0.824353   -1.274023
     23          6           0       -4.195949    1.400555   -0.367816
     24          1           0       -3.310414    2.012504   -0.516406
     25          8           0       -3.496853   -1.779831   -0.912440
     26          6           0       -2.791023   -0.348495    0.847497
     27          1           0       -6.194386    0.302470    1.187188
     28          7           0       -1.593862    0.454042    1.162495
     29          6           0       -2.508195   -1.087325   -0.438744
     30          8           0       -1.417699   -1.063190   -0.977178
     31          1           0       -3.233153   -2.243528   -1.712337
     32          1           0       -5.037694    2.073965   -0.248749
     33         17           0        0.154681    2.032513   -1.248963
     34          1           0        3.969995    1.146297    1.727037
     35          1           0        2.992733   -1.160988    1.716602
     36          8           0        3.519516   -1.933998   -0.740029
     37          1           0        3.265110   -2.412785   -1.534005
     38          1           0       -2.877513   -1.121870    1.605079
     39          1           0       -1.749100    1.422010    0.919139
     40          1           0       -1.430804    0.437628    2.156627
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.545442   0.000000
     3  C    2.560861   1.523822   0.000000
     4  H    2.772466   2.169343   1.085940   0.000000
     5  H    3.484036   2.141260   1.085273   1.755435   0.000000
     6  H    2.900716   2.174748   1.083514   1.759510   1.754301
     7  C    2.549687   1.526233   2.524645   3.474533   2.756827
     8  H    2.765139   2.189354   3.485450   4.329618   3.762533
     9  H    2.891343   2.169754   2.769395   3.774526   3.098636
    10  H    3.480042   2.150903   2.770796   3.762944   2.559423
    11  C    1.509227   2.565467   3.268443   3.623589   4.245277
    12  O    2.395327   3.541050   4.437316   4.818882   5.367491
    13  N    1.476779   2.507842   3.836167   4.020582   4.601310
    14  H    2.047935   3.045317   4.217625   4.162031   4.965785
    15  H    2.055887   2.471448   3.956740   4.302934   4.523294
    16  Cu   2.962565   4.155612   5.439724   5.732867   6.272456
    17  H    7.024017   8.121278   9.492606   9.580124  10.222269
    18  H    8.160386   9.500679  10.701269  10.644659  11.573764
    19  H    8.419087   9.743660  10.975469  11.062959  11.857531
    20  C    8.165702   9.446566  10.720595  10.773789  11.563903
    21  C    6.969770   8.151113   9.495837   9.626426  10.283107
    22  H    7.621696   8.698110  10.061736  10.390780  10.821127
    23  C    7.368898   8.399871   9.813878  10.105068  10.533122
    24  H    6.757490   7.653420   9.108967   9.474907   9.762858
    25  O    6.727173   8.093871   9.206895   9.362789  10.142540
    26  C    5.615933   6.908304   8.171929   8.261060   9.024203
    27  H    9.049941  10.266602  11.588325  11.661203  12.390300
    28  N    4.507832   5.667283   7.010865   7.142245   7.788831
    29  C    5.549025   6.885204   8.060723   8.237016   8.967210
    30  O    4.701061   5.989079   7.125092   7.390698   8.029218
    31  H    6.861534   8.209304   9.245930   9.447311  10.195055
    32  H    8.332443   9.303929  10.747800  11.042348  11.425673
    33  Cl   4.234990   4.698860   6.133280   6.760989   6.662130
    34  H    2.090469   1.087735   2.116817   2.468068   2.418672
    35  H    1.085413   2.155125   2.648805   2.418249   3.642444
    36  O    2.371425   2.961762   3.050713   3.406808   4.019990
    37  H    3.212751   3.852442   3.943520   4.324184   4.859865
    38  H    5.782421   7.168418   8.323176   8.272656   9.222940
    39  H    4.928746   5.887197   7.323903   7.557645   8.003958
    40  H    4.505517   5.647588   6.941543   6.945130   7.701313
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.788788   0.000000
     8  H    3.792585   1.086589   0.000000
     9  H    2.592624   1.087256   1.756529   0.000000
    10  H    3.132653   1.084586   1.753008   1.751130   0.000000
    11  C    3.082426   2.981588   3.164700   2.767898   4.029721
    12  O    4.243554   3.650682   3.500295   3.389822   4.732062
    13  N    4.311942   3.148431   2.836700   3.699842   4.040679
    14  H    4.819556   3.945924   3.699953   4.582168   4.736157
    15  H    4.533343   2.778754   2.249150   3.524275   3.527298
    16  Cu   5.604711   4.284271   3.694365   4.463675   5.289391
    17  H    9.895230   8.318534   7.493631   8.751418   9.126909
    18  H   10.973513   9.879456   9.191448  10.160667  10.807729
    19  H   11.114398   9.894779   9.154021  10.027161  10.850929
    20  C   10.963221   9.657716   8.893037   9.905880  10.572125
    21  C    9.783039   8.279963   7.467792   8.582267   9.156403
    22  H   10.183029   8.476975   7.592553   8.581648   9.344906
    23  C   10.049184   8.248021   7.331011   8.489193   9.071191
    24  H    9.372272   7.391261   6.427114   7.670285   8.160593
    25  O    9.173532   8.196452   7.581246   8.137595   9.222846
    26  C    8.410032   7.164342   6.470097   7.414918   8.110701
    27  H   11.872968  10.422733   9.601313  10.715076  11.292067
    28  N    7.362466   5.928101   5.209482   6.317654   6.817487
    29  C    8.104098   7.005875   6.372312   7.032831   8.019804
    30  O    7.082523   6.015210   5.439076   5.938098   7.050308
    31  H    9.100292   8.238636   7.678087   8.052494   9.279293
    32  H   11.026466   9.117965   8.159878   9.405947   9.885876
    33  Cl   6.318584   4.044195   3.051138   4.255366   4.780979
    34  H    3.039009   2.135459   2.525248   3.048834   2.441460
    35  H    3.027022   3.463070   3.801582   3.780028   4.282626
    36  O    2.465322   3.365586   3.868735   2.851863   4.271666
    37  H    3.233336   4.029320   4.439310   3.337207   4.934831
    38  H    8.576161   7.631090   7.044944   7.896119   8.595285
    39  H    7.719094   5.948269   5.097688   6.397085   6.750500
    40  H    7.405761   6.119075   5.478971   6.626941   6.959345
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216238   0.000000
    13  N    2.407858   2.637221   0.000000
    14  H    3.150087   3.423622   1.007535   0.000000
    15  H    3.031620   3.237133   1.009647   1.612592   0.000000
    16  Cu   2.774615   2.019617   2.052842   2.626213   2.492197
    17  H    7.220910   6.461169   5.656801   5.466416   5.773509
    18  H    8.114775   7.286397   7.012885   6.749914   7.424997
    19  H    8.100297   7.090338   7.344763   7.320022   7.718169
    20  C    8.041984   7.119785   6.978848   6.850509   7.295159
    21  C    6.936890   6.045904   5.704128   5.649971   5.911070
    22  H    7.255128   6.167256   6.505718   6.768910   6.608199
    23  C    7.219745   6.234049   6.120070   6.278337   6.149205
    24  H    6.676124   5.744197   5.492460   5.742773   5.385062
    25  O    6.094180   5.001062   5.939481   6.142593   6.449131
    26  C    5.522073   4.665791   4.464935   4.435265   4.857346
    27  H    8.988742   8.068075   7.794512   7.648689   8.017081
    28  N    4.690503   4.018118   3.197877   3.178147   3.462530
    29  C    5.050893   3.999008   4.676534   4.902112   5.158336
    30  O    4.014842   2.886108   4.022338   4.458394   4.516945
    31  H    6.031128   4.892881   6.244364   6.556809   6.779267
    32  H    8.253924   7.289668   7.030569   7.139516   6.981744
    33  Cl   4.122211   3.468637   3.375232   4.143621   2.987330
    34  H    3.422006   4.289567   2.544038   2.810913   2.288715
    35  H    2.082413   3.015822   2.089452   2.178506   2.830047
    36  O    1.297002   2.200519   3.597180   4.256896   4.169687
    37  H    1.867473   2.288240   4.275136   4.975831   4.854946
    38  H    5.748430   5.005627   4.718938   4.503114   5.259233
    39  H    5.175139   4.498943   3.539492   3.615841   3.516542
    40  H    4.955062   4.492046   3.154587   2.821045   3.452937
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.524981   0.000000
    18  H    5.699850   2.467712   0.000000
    19  H    5.653871   3.038802   1.759431   0.000000
    20  C    5.479597   2.116537   1.086076   1.083373   0.000000
    21  C    4.238547   1.087709   2.168658   2.175347   1.524419
    22  H    4.664331   3.047747   3.780166   2.602353   2.777468
    23  C    4.489380   2.133435   3.474015   2.789657   2.525060
    24  H    3.967535   2.516077   4.328360   3.797907   3.485674
    25  O    4.037334   3.955484   3.427444   2.454114   3.043560
    26  C    2.958366   2.088845   2.765053   2.899661   2.557679
    27  H    6.346709   2.418015   1.755061   1.754531   1.085223
    28  N    2.053933   2.546764   4.010157   4.313159   3.835019
    29  C    2.780655   3.430845   3.623917   3.098745   3.280542
    30  O    2.027320   4.325134   4.810891   4.285216   4.469987
    31  H    4.295262   4.873552   4.343351   3.243476   3.951281
    32  H    5.506340   2.442057   3.759018   3.125258   2.765720
    33  Cl   2.444874   5.185090   6.961704   6.601361   6.414610
    34  H    4.457004   7.954981   9.473818   9.868269   9.455821
    35  H    3.587245   7.340169   8.255114   8.673296   8.400089
    36  O    4.031934   8.470994   9.220233   9.158248   9.175684
    37  H    4.290516   8.701582   9.305867   9.086624   9.217110
    38  H    3.482999   2.501361   2.404933   3.023514   2.641463
    39  H    2.484539   2.399869   4.373288   4.549424   4.008446
    40  H    2.638827   2.676211   4.091340   4.775589   4.141898
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.169829   0.000000
    23  C    1.525638   1.086573   0.000000
    24  H    2.188412   1.757998   1.086616   0.000000
    25  O    2.935907   2.767707   3.301546   3.817513   0.000000
    26  C    1.543506   2.888417   2.551467   2.775665   2.375773
    27  H    2.143079   3.112755   2.759996   3.760817   4.002637
    28  N    2.511711   3.705914   3.163637   2.862527   3.594011
    29  C    2.578481   2.790537   3.007173   3.202893   1.296686
    30  O    3.589384   3.509579   3.762983   3.640684   2.200147
    31  H    3.845019   3.298072   4.001757   4.421542   0.961451
    32  H    2.150071   1.752112   1.084524   1.748975   4.203144
    33  Cl   4.977422   4.675098   4.483723   3.541740   5.289698
    34  H    8.129843   8.861406   8.434199   7.667314   8.442919
    35  H    7.320276   8.183567   7.910970   7.401826   7.029193
    36  O    8.140180   8.366882   8.413453   7.891313   7.020180
    37  H    8.256395   8.289299   8.459845   7.991008   6.819906
    38  H    2.151636   3.778803   3.463122   3.809514   2.674771
    39  H    2.516372   3.462947   2.764740   2.201630   4.081802
    40  H    2.958806   4.528591   3.866015   3.627433   4.313335
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481670   0.000000
    28  N    1.475291   4.603087   0.000000
    29  C    1.510059   4.261829   2.403286   0.000000
    30  O    2.392958   5.419064   2.628921   1.216419   0.000000
    31  H    3.215491   4.863975   4.269522   1.866657   2.286817
    32  H    3.481035   2.556961   4.059032   4.053173   4.845278
    33  Cl   4.329147   7.017017   3.371068   4.180999   3.482761
    34  H    6.979926  10.213625   5.635107   7.186559   6.420425
    35  H    5.904855   9.318001   4.894099   5.908566   5.168938
    36  O    6.697534  10.152628   5.955582   6.094336   5.019027
    37  H    6.827122  10.210758   6.252953   6.023911   4.905116
    38  H    1.086056   3.633872   2.080177   2.077210   2.966909
    39  H    2.055584   4.591926   1.010091   2.952428   3.143575
    40  H    2.044996   4.863106   1.007550   3.197219   3.474674
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.902979   0.000000
    33  Cl   5.475095   5.287996   0.000000
    34  H    8.672114   9.268374   4.919205   0.000000
    35  H    7.189657   8.877797   5.200727   2.505737   0.000000
    36  O    6.829329   9.462080   5.226312   3.972098   2.628703
    37  H    6.502913   9.524672   5.432927   4.878353   3.493942
    38  H    3.519921   4.279769   5.223972   7.214418   5.871435
    39  H    4.750079   3.550191   2.949196   5.782453   5.458279
    40  H    5.040431   4.633907   4.081110   5.464008   4.724073
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961436   0.000000
    38  H    6.861564   7.017986   0.000000
    39  H    6.463276   6.772435   2.866209   0.000000
    40  H    6.206520   6.617948   2.197546   1.612978   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.88D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.808771   -0.345149    0.922726
      2          6           0        4.046482    0.570059    0.785398
      3          6           0        5.363685   -0.175337    0.962581
      4          1           0        5.376806   -0.739780    1.890211
      5          1           0        6.177053    0.542331    0.997268
      6          1           0        5.555368   -0.858638    0.143825
      7          6           0        4.024745    1.379492   -0.508330
      8          1           0        3.086137    1.905718   -0.659255
      9          1           0        4.190874    0.741306   -1.372763
     10          1           0        4.818102    2.118851   -0.492188
     11          6           0        2.522306   -1.187160   -0.296586
     12          8           0        1.444995   -1.179410   -0.861009
     13          7           0        1.583406    0.418772    1.232215
     14          1           0        1.366916    0.327802    2.212002
     15          1           0        1.737008    1.403186    1.068746
     16         29           0        0.013047   -0.038685   -0.008295
     17          1           0       -4.001651    1.203074    1.669705
     18          1           0       -5.266471   -0.895644    1.961628
     19          1           0       -5.558124   -0.972682    0.228249
     20          6           0       -5.355742   -0.303298    1.055693
     21          6           0       -4.104488    0.534389    0.818003
     22          1           0       -4.390591    0.762134   -1.320789
     23          6           0       -4.223029    1.382518   -0.444612
     24          1           0       -3.340351    1.989425   -0.627027
     25          8           0       -3.515023   -1.818343   -0.836305
     26          6           0       -2.806489   -0.300292    0.848272
     27          1           0       -6.210609    0.355123    1.171422
     28          7           0       -1.610809    0.520690    1.118129
     29          6           0       -2.526746   -1.100195   -0.401599
     30          8           0       -1.438746   -1.098777   -0.945592
     31          1           0       -3.253229   -2.319723   -1.613781
     32          1           0       -5.066632    2.058127   -0.354732
     33         17           0        0.121361    1.985170   -1.375660
     34          1           0        3.952997    1.258331    1.622482
     35          1           0        2.983931   -1.049958    1.729377
     36          8           0        3.502548   -1.940427   -0.688925
     37          1           0        3.246325   -2.458322   -1.457361
     38          1           0       -2.886854   -1.035973    1.643151
     39          1           0       -1.770578    1.475073    0.828456
     40          1           0       -1.443278    0.553464    2.111112
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7341621      0.1676772      0.1586493
 Leave Link  202 at Wed Jul 21 21:18:35 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2159.6271907083 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2738
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.25D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     194
 GePol: Fraction of low-weight points (<1% of avg)   =       7.09%
 GePol: Cavity surface area                          =    364.695 Ang**2
 GePol: Cavity volume                                =    400.342 Ang**3
 Leave Link  301 at Wed Jul 21 21:18:35 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.82D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   591   591   591   591   591 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Jul 21 21:18:36 2021, MaxMem=  4294967296 cpu:        14.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 21:18:37 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999774    0.021109    0.001586    0.001711 Ang=   2.43 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992    0.003826    0.001136    0.000964 Ang=   0.47 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.99D-01
 Max alpha theta=  1.699 degrees.
 Max  beta theta=  2.432 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Wed Jul 21 21:18:39 2021, MaxMem=  4294967296 cpu:        38.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22489932.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2728.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.94D-15 for   2322   1759.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2728.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.86D-10 for   2271   2265.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for   1026.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.78D-15 for   2151    978.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    505.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.31D-16 for   2178    934.
 E= -2905.07725956739    
 DIIS: error= 3.42D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.07725956739     IErMin= 1 ErrMin= 3.42D-03
 ErrMax= 3.42D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-02 BMatP= 6.46D-02
 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.42D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   105.917 Goal=   None    Shift=    0.000
 Gap=   318.251 Goal=   None    Shift=    0.000
 GapD=  105.917 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.16D-03 MaxDP=7.67D-01              OVMax= 2.31D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.99D-03    CP:  1.04D+00
 E= -2905.10030765174     Delta-E=       -0.023048084354 Rises=F Damp=F
 DIIS: error= 5.42D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10030765174     IErMin= 2 ErrMin= 5.42D-04
 ErrMax= 5.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 6.46D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.42D-03
 Coeff-Com: -0.905D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.900D-01 0.109D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.98D-04 MaxDP=5.60D-02 DE=-2.30D-02 OVMax= 5.48D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.71D-04    CP:  1.04D+00  1.08D+00
 E= -2905.10099169499     Delta-E=       -0.000684043244 Rises=F Damp=F
 DIIS: error= 4.29D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10099169499     IErMin= 3 ErrMin= 4.29D-04
 ErrMax= 4.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-04 BMatP= 1.66D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.29D-03
 Coeff-Com: -0.561D-01 0.499D+00 0.557D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.559D-01 0.497D+00 0.559D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.33D-05 MaxDP=1.55D-02 DE=-6.84D-04 OVMax= 2.57D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.56D-05    CP:  1.04D+00  1.09D+00  1.02D+00
 E= -2905.10113994322     Delta-E=       -0.000148248236 Rises=F Damp=F
 DIIS: error= 1.80D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10113994322     IErMin= 4 ErrMin= 1.80D-04
 ErrMax= 1.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-05 BMatP= 8.98D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03
 Coeff-Com: -0.429D-02-0.179D-01 0.214D+00 0.808D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.429D-02-0.179D-01 0.214D+00 0.808D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.88D-05 MaxDP=2.65D-03 DE=-1.48D-04 OVMax= 1.54D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.99D-05    CP:  1.04D+00  1.10D+00  1.13D+00  1.05D+00
 E= -2905.10116454898     Delta-E=       -0.000024605761 Rises=F Damp=F
 DIIS: error= 1.53D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10116454898     IErMin= 5 ErrMin= 1.53D-04
 ErrMax= 1.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 9.34D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
 Coeff-Com:  0.280D-02-0.569D-01 0.697D-01 0.447D+00 0.538D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.280D-02-0.569D-01 0.696D-01 0.446D+00 0.538D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.79D-06 MaxDP=9.28D-04 DE=-2.46D-05 OVMax= 9.37D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.89D-06    CP:  1.04D+00  1.10D+00  1.14D+00  1.07D+00  1.03D+00
 E= -2905.10117253300     Delta-E=       -0.000007984015 Rises=F Damp=F
 DIIS: error= 1.49D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10117253300     IErMin= 6 ErrMin= 1.49D-04
 ErrMax= 1.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-06 BMatP= 2.64D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03
 Coeff-Com:  0.129D-02-0.110D-01-0.162D-01-0.186D-01 0.150D+00 0.895D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.129D-02-0.110D-01-0.162D-01-0.185D-01 0.150D+00 0.895D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.15D-06 MaxDP=1.66D-03 DE=-7.98D-06 OVMax= 1.39D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.64D-06    CP:  1.04D+00  1.10D+00  1.15D+00  1.07D+00  1.11D+00
                    CP:  1.47D+00
 E= -2905.10118052016     Delta-E=       -0.000007987158 Rises=F Damp=F
 DIIS: error= 1.38D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10118052016     IErMin= 7 ErrMin= 1.38D-04
 ErrMax= 1.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-06 BMatP= 5.85D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03
 Coeff-Com: -0.657D-03 0.202D-01-0.368D-01-0.201D+00-0.182D+00 0.405D+00
 Coeff-Com:  0.996D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.656D-03 0.201D-01-0.367D-01-0.201D+00-0.182D+00 0.404D+00
 Coeff:      0.996D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.01D-05 MaxDP=1.72D-03 DE=-7.99D-06 OVMax= 1.88D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.00D-06    CP:  1.04D+00  1.10D+00  1.14D+00  1.07D+00  1.25D+00
                    CP:  2.15D+00  1.80D+00
 E= -2905.10119001342     Delta-E=       -0.000009493261 Rises=F Damp=F
 DIIS: error= 1.20D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10119001342     IErMin= 8 ErrMin= 1.20D-04
 ErrMax= 1.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-06 BMatP= 4.50D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03
 Coeff-Com: -0.161D-02 0.204D-01 0.246D-02-0.608D-01-0.238D+00-0.766D+00
 Coeff-Com:  0.361D+00 0.168D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.161D-02 0.204D-01 0.246D-02-0.607D-01-0.238D+00-0.765D+00
 Coeff:      0.361D+00 0.168D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.95D-05 MaxDP=2.99D-03 DE=-9.49D-06 OVMax= 4.01D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.58D-06    CP:  1.04D+00  1.10D+00  1.13D+00  1.07D+00  1.50D+00
                    CP:  3.00D+00  3.00D+00  2.88D+00
 E= -2905.10120590088     Delta-E=       -0.000015887465 Rises=F Damp=F
 DIIS: error= 8.57D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10120590088     IErMin= 9 ErrMin= 8.57D-05
 ErrMax= 8.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 3.33D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.350D-03-0.204D-01 0.504D-01 0.245D+00 0.177D+00-0.863D+00
 Coeff-Com: -0.117D+01 0.614D+00 0.197D+01
 Coeff:      0.350D-03-0.204D-01 0.504D-01 0.245D+00 0.177D+00-0.863D+00
 Coeff:     -0.117D+01 0.614D+00 0.197D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.42D-05 MaxDP=5.01D-03 DE=-1.59D-05 OVMax= 7.21D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.41D-05    CP:  1.04D+00  1.10D+00  1.11D+00  1.04D+00  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.10122241029     Delta-E=       -0.000016509410 Rises=F Damp=F
 DIIS: error= 3.62D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10122241029     IErMin=10 ErrMin= 3.62D-05
 ErrMax= 3.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-07 BMatP= 1.95D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.844D-03-0.172D-01 0.182D-01 0.120D+00 0.175D+00-0.155D-02
 Coeff-Com: -0.597D+00-0.485D+00 0.752D+00 0.104D+01
 Coeff:      0.844D-03-0.172D-01 0.182D-01 0.120D+00 0.175D+00-0.155D-02
 Coeff:     -0.597D+00-0.485D+00 0.752D+00 0.104D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.62D-05 MaxDP=2.71D-03 DE=-1.65D-05 OVMax= 3.41D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.55D-06    CP:  1.04D+00  1.10D+00  1.10D+00  1.03D+00  1.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
 E= -2905.10122522568     Delta-E=       -0.000002815386 Rises=F Damp=F
 DIIS: error= 1.98D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10122522568     IErMin=11 ErrMin= 1.98D-05
 ErrMax= 1.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 5.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.980D-04 0.433D-04-0.439D-02-0.164D-01 0.692D-02 0.132D+00
 Coeff-Com:  0.747D-01-0.183D+00-0.178D+00 0.176D+00 0.992D+00
 Coeff:      0.980D-04 0.433D-04-0.439D-02-0.164D-01 0.692D-02 0.132D+00
 Coeff:      0.747D-01-0.183D+00-0.178D+00 0.176D+00 0.992D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.19D-06 MaxDP=3.95D-04 DE=-2.82D-06 OVMax= 7.96D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.10D-06    CP:  1.04D+00  1.10D+00  1.10D+00  1.03D+00  1.92D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.23D+00
 E= -2905.10122552016     Delta-E=       -0.000000294484 Rises=F Damp=F
 DIIS: error= 1.74D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10122552016     IErMin=12 ErrMin= 1.74D-05
 ErrMax= 1.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-08 BMatP= 1.13D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-03 0.363D-02-0.429D-02-0.288D-01-0.307D-01 0.155D-01
 Coeff-Com:  0.146D+00 0.554D-01-0.184D+00-0.180D+00 0.221D+00 0.986D+00
 Coeff:     -0.161D-03 0.363D-02-0.429D-02-0.288D-01-0.307D-01 0.155D-01
 Coeff:      0.146D+00 0.554D-01-0.184D+00-0.180D+00 0.221D+00 0.986D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.47D-06 MaxDP=2.35D-04 DE=-2.94D-07 OVMax= 3.27D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.55D-07    CP:  1.04D+00  1.10D+00  1.10D+00  1.03D+00  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.29D+00  1.19D+00
 E= -2905.10122565615     Delta-E=       -0.000000135989 Rises=F Damp=F
 DIIS: error= 1.60D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10122565615     IErMin=13 ErrMin= 1.60D-05
 ErrMax= 1.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-08 BMatP= 6.71D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.254D-04-0.382D-03 0.239D-02 0.937D-02 0.177D-02-0.589D-01
 Coeff-Com: -0.455D-01 0.672D-01 0.939D-01-0.539D-01-0.437D+00 0.336D-01
 Coeff-Com:  0.139D+01
 Coeff:     -0.254D-04-0.382D-03 0.239D-02 0.937D-02 0.177D-02-0.589D-01
 Coeff:     -0.455D-01 0.672D-01 0.939D-01-0.539D-01-0.437D+00 0.336D-01
 Coeff:      0.139D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.30D-06 MaxDP=1.99D-04 DE=-1.36D-07 OVMax= 3.09D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.99D-07    CP:  1.04D+00  1.10D+00  1.10D+00  1.03D+00  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  1.37D+00  1.41D+00  1.63D+00
 E= -2905.10122580171     Delta-E=       -0.000000145562 Rises=F Damp=F
 DIIS: error= 1.37D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10122580171     IErMin=14 ErrMin= 1.37D-05
 ErrMax= 1.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-08 BMatP= 4.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-03-0.341D-02 0.386D-02 0.286D-01 0.246D-01 0.276D-02
 Coeff-Com: -0.167D+00-0.281D-01 0.177D+00 0.169D+00-0.369D+00-0.126D+01
 Coeff-Com:  0.260D+00 0.216D+01
 Coeff:      0.145D-03-0.341D-02 0.386D-02 0.286D-01 0.246D-01 0.276D-02
 Coeff:     -0.167D+00-0.281D-01 0.177D+00 0.169D+00-0.369D+00-0.126D+01
 Coeff:      0.260D+00 0.216D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.29D-06 MaxDP=2.20D-04 DE=-1.46D-07 OVMax= 6.20D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.42D-07    CP:  1.04D+00  1.10D+00  1.10D+00  1.03D+00  1.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.48D+00  2.10D+00  3.00D+00  2.65D+00
 E= -2905.10122603476     Delta-E=       -0.000000233043 Rises=F Damp=F
 DIIS: error= 7.20D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10122603476     IErMin=15 ErrMin= 7.20D-06
 ErrMax= 7.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 3.50D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.734D-04-0.122D-02 0.321D-03 0.744D-02 0.100D-01 0.370D-01
 Coeff-Com: -0.539D-01-0.426D-01 0.279D-01 0.102D+00 0.292D-01-0.759D+00
 Coeff-Com: -0.659D+00 0.123D+01 0.107D+01
 Coeff:      0.734D-04-0.122D-02 0.321D-03 0.744D-02 0.100D-01 0.370D-01
 Coeff:     -0.539D-01-0.426D-01 0.279D-01 0.102D+00 0.292D-01-0.759D+00
 Coeff:     -0.659D+00 0.123D+01 0.107D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.77D-06 MaxDP=1.71D-04 DE=-2.33D-07 OVMax= 4.68D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.04D-06    CP:  1.04D+00  1.10D+00  1.10D+00  1.03D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.56D+00  2.63D+00  3.00D+00  3.00D+00  1.70D+00
 E= -2905.10122611833     Delta-E=       -0.000000083570 Rises=F Damp=F
 DIIS: error= 2.02D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10122611833     IErMin=16 ErrMin= 2.02D-06
 ErrMax= 2.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 1.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.196D-04 0.671D-03-0.124D-02-0.689D-02-0.353D-02 0.148D-01
 Coeff-Com:  0.321D-01-0.897D-02-0.448D-01-0.129D-01 0.128D+00 0.601D-01
 Coeff-Com: -0.365D+00-0.169D+00 0.526D+00 0.850D+00
 Coeff:     -0.196D-04 0.671D-03-0.124D-02-0.689D-02-0.353D-02 0.148D-01
 Coeff:      0.321D-01-0.897D-02-0.448D-01-0.129D-01 0.128D+00 0.601D-01
 Coeff:     -0.365D+00-0.169D+00 0.526D+00 0.850D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.76D-07 MaxDP=8.86D-05 DE=-8.36D-08 OVMax= 1.67D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.65D-07    CP:  1.04D+00  1.10D+00  1.10D+00  1.03D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.60D+00  2.79D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.41D+00
 E= -2905.10122612731     Delta-E=       -0.000000008986 Rises=F Damp=F
 DIIS: error= 6.27D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10122612731     IErMin=17 ErrMin= 6.27D-07
 ErrMax= 6.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-10 BMatP= 3.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-04 0.364D-03-0.512D-03-0.315D-02-0.309D-02 0.240D-02
 Coeff-Com:  0.151D-01 0.288D-02-0.196D-01-0.154D-01 0.476D-01 0.142D+00
 Coeff-Com: -0.202D-01-0.253D+00-0.122D-01 0.255D+00 0.862D+00
 Coeff:     -0.143D-04 0.364D-03-0.512D-03-0.315D-02-0.309D-02 0.240D-02
 Coeff:      0.151D-01 0.288D-02-0.196D-01-0.154D-01 0.476D-01 0.142D+00
 Coeff:     -0.202D-01-0.253D+00-0.122D-01 0.255D+00 0.862D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.52D-07 MaxDP=1.90D-05 DE=-8.99D-09 OVMax= 2.78D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.98D-08    CP:  1.04D+00  1.10D+00  1.10D+00  1.03D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.60D+00  2.83D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.45D+00  1.18D+00
 E= -2905.10122612777     Delta-E=       -0.000000000460 Rises=F Damp=F
 DIIS: error= 5.11D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10122612777     IErMin=18 ErrMin= 5.11D-07
 ErrMax= 5.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 5.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.702D-06-0.310D-04 0.438D-04 0.442D-03-0.442D-03 0.175D-04
 Coeff-Com: -0.300D-02 0.205D-02 0.158D-02-0.513D-03-0.645D-02 0.228D-01
 Coeff-Com:  0.521D-01-0.285D-01-0.899D-01-0.923D-01 0.130D+00 0.101D+01
 Coeff:      0.702D-06-0.310D-04 0.438D-04 0.442D-03-0.442D-03 0.175D-04
 Coeff:     -0.300D-02 0.205D-02 0.158D-02-0.513D-03-0.645D-02 0.228D-01
 Coeff:      0.521D-01-0.285D-01-0.899D-01-0.923D-01 0.130D+00 0.101D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.04D-08 MaxDP=1.43D-05 DE=-4.60D-10 OVMax= 1.06D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.67D-08    CP:  1.04D+00  1.10D+00  1.10D+00  1.03D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.60D+00  2.85D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.45D+00  1.30D+00  1.35D+00
 E= -2905.10122612786     Delta-E=       -0.000000000087 Rises=F Damp=F
 DIIS: error= 4.57D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10122612786     IErMin=19 ErrMin= 4.57D-07
 ErrMax= 4.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-11 BMatP= 1.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.306D-05-0.856D-04 0.127D-03 0.790D-03 0.696D-03-0.700D-03
 Coeff-Com: -0.395D-02-0.207D-03 0.522D-02 0.336D-02-0.146D-01-0.385D-01
 Coeff-Com:  0.111D-01 0.672D-01 0.391D-03-0.756D-01-0.235D+00 0.103D+00
 Coeff-Com:  0.118D+01
 Coeff:      0.306D-05-0.856D-04 0.127D-03 0.790D-03 0.696D-03-0.700D-03
 Coeff:     -0.395D-02-0.207D-03 0.522D-02 0.336D-02-0.146D-01-0.385D-01
 Coeff:      0.111D-01 0.672D-01 0.391D-03-0.756D-01-0.235D+00 0.103D+00
 Coeff:      0.118D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.67D-08 MaxDP=5.69D-06 DE=-8.73D-11 OVMax= 8.90D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.76D-08    CP:  1.04D+00  1.10D+00  1.10D+00  1.03D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.60D+00  2.85D+00  3.00D+00  3.00D+00  2.11D+00
                    CP:  1.46D+00  1.39D+00  1.54D+00  1.48D+00
 E= -2905.10122612804     Delta-E=       -0.000000000176 Rises=F Damp=F
 DIIS: error= 3.88D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10122612804     IErMin=20 ErrMin= 3.88D-07
 ErrMax= 3.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 4.84D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.714D-06 0.195D-04-0.151D-04-0.212D-03 0.882D-04-0.478D-03
 Coeff-Com:  0.159D-02-0.324D-03-0.817D-03-0.688D-03 0.262D-02-0.112D-02
 Coeff-Com: -0.155D-01-0.123D-02 0.258D-01 0.389D-01 0.952D-02-0.324D+00
 Coeff-Com: -0.236D+00 0.150D+01
 Coeff:     -0.714D-06 0.195D-04-0.151D-04-0.212D-03 0.882D-04-0.478D-03
 Coeff:      0.159D-02-0.324D-03-0.817D-03-0.688D-03 0.262D-02-0.112D-02
 Coeff:     -0.155D-01-0.123D-02 0.258D-01 0.389D-01 0.952D-02-0.324D+00
 Coeff:     -0.236D+00 0.150D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.66D-08 MaxDP=2.21D-06 DE=-1.76D-10 OVMax= 8.89D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10122612806     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 3.15D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10122612806     IErMin=20 ErrMin= 3.15D-07
 ErrMax= 3.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 3.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.349D-04-0.713D-04-0.438D-03-0.305D-03 0.366D-03 0.258D-02
 Coeff-Com: -0.456D-03-0.329D-02-0.168D-02 0.121D-01 0.312D-01-0.107D-01
 Coeff-Com: -0.541D-01-0.239D-02 0.643D-01 0.216D+00-0.121D+00-0.116D+01
 Coeff-Com:  0.229D+00 0.180D+01
 Coeff:      0.349D-04-0.713D-04-0.438D-03-0.305D-03 0.366D-03 0.258D-02
 Coeff:     -0.456D-03-0.329D-02-0.168D-02 0.121D-01 0.312D-01-0.107D-01
 Coeff:     -0.541D-01-0.239D-02 0.643D-01 0.216D+00-0.121D+00-0.116D+01
 Coeff:      0.229D+00 0.180D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.50D-08 MaxDP=6.28D-06 DE=-2.36D-11 OVMax= 1.47D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.47D-08    CP:  1.00D+00
 E= -2905.10122612814     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 1.92D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10122612814     IErMin=20 ErrMin= 1.92D-07
 ErrMax= 1.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-12 BMatP= 2.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-04-0.990D-05-0.183D-03 0.495D-03-0.109D-03 0.105D-04
 Coeff-Com: -0.761D-03-0.117D-03 0.302D-02 0.128D-01 0.600D-02-0.190D-01
 Coeff-Com: -0.187D-01-0.386D-02 0.698D-01 0.161D+00-0.275D+00-0.916D+00
 Coeff-Com:  0.696D+00 0.129D+01
 Coeff:     -0.138D-04-0.990D-05-0.183D-03 0.495D-03-0.109D-03 0.105D-04
 Coeff:     -0.761D-03-0.117D-03 0.302D-02 0.128D-01 0.600D-02-0.190D-01
 Coeff:     -0.187D-01-0.386D-02 0.698D-01 0.161D+00-0.275D+00-0.916D+00
 Coeff:      0.696D+00 0.129D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.65D-08 MaxDP=4.12D-06 DE=-8.19D-11 OVMax= 1.25D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.55D-08    CP:  1.00D+00  1.74D+00
 E= -2905.10122612829     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 8.40D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10122612829     IErMin=20 ErrMin= 8.40D-08
 ErrMax= 8.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-12 BMatP= 9.28D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.284D-04-0.120D-04 0.590D-04-0.412D-03 0.286D-03 0.514D-03
 Coeff-Com:  0.127D-03-0.362D-02-0.102D-01 0.266D-02 0.179D-01 0.289D-02
 Coeff-Com: -0.203D-01-0.791D-01 0.395D-01 0.450D+00-0.971D-01-0.727D+00
 Coeff-Com:  0.170D-01 0.141D+01
 Coeff:      0.284D-04-0.120D-04 0.590D-04-0.412D-03 0.286D-03 0.514D-03
 Coeff:      0.127D-03-0.362D-02-0.102D-01 0.266D-02 0.179D-01 0.289D-02
 Coeff:     -0.203D-01-0.791D-01 0.395D-01 0.450D+00-0.971D-01-0.727D+00
 Coeff:      0.170D-01 0.141D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.21D-08 MaxDP=2.37D-06 DE=-1.46D-10 OVMax= 6.73D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.13D-08    CP:  1.00D+00  2.10D+00  1.66D+00
 E= -2905.10122612832     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 2.59D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10122612832     IErMin=20 ErrMin= 2.59D-08
 ErrMax= 2.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-13 BMatP= 2.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.539D-04-0.562D-04 0.133D-04-0.682D-04 0.203D-03 0.125D-03
 Coeff-Com: -0.947D-03-0.511D-02-0.182D-02 0.799D-02 0.564D-02-0.203D-02
 Coeff-Com: -0.305D-01-0.338D-01 0.141D+00 0.208D+00-0.287D+00-0.314D+00
 Coeff-Com:  0.225D+00 0.109D+01
 Coeff:      0.539D-04-0.562D-04 0.133D-04-0.682D-04 0.203D-03 0.125D-03
 Coeff:     -0.947D-03-0.511D-02-0.182D-02 0.799D-02 0.564D-02-0.203D-02
 Coeff:     -0.305D-01-0.338D-01 0.141D+00 0.208D+00-0.287D+00-0.314D+00
 Coeff:      0.225D+00 0.109D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.76D-09 MaxDP=1.20D-06 DE=-3.64D-11 OVMax= 2.02D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.24D-09    CP:  1.00D+00  2.21D+00  1.84D+00  1.27D+00
 E= -2905.10122612838     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 8.54D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10122612838     IErMin=20 ErrMin= 8.54D-09
 ErrMax= 8.54D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-13 BMatP= 6.34D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.636D-04 0.105D-03-0.440D-04-0.975D-04-0.228D-04 0.904D-03
 Coeff-Com:  0.235D-02-0.769D-03-0.431D-02-0.565D-03 0.538D-02 0.214D-01
 Coeff-Com: -0.134D-01-0.122D+00 0.588D-01 0.191D+00-0.667D-01-0.428D+00
 Coeff-Com:  0.258D+00 0.110D+01
 Coeff:     -0.636D-04 0.105D-03-0.440D-04-0.975D-04-0.228D-04 0.904D-03
 Coeff:      0.235D-02-0.769D-03-0.431D-02-0.565D-03 0.538D-02 0.214D-01
 Coeff:     -0.134D-01-0.122D+00 0.588D-01 0.191D+00-0.667D-01-0.428D+00
 Coeff:      0.258D+00 0.110D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.52D-09 MaxDP=6.58D-07 DE=-5.55D-11 OVMax= 7.87D-07

 Error on total polarization charges =  0.01626
 SCF Done:  E(UBHandHLYP) =  -2905.10122613     A.U. after   25 cycles
            NFock= 25  Conv=0.45D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900700065983D+03 PE=-1.119380111161D+04 EE= 3.228372628786D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul 21 21:30:37 2021, MaxMem=  4294967296 cpu:     11445.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10779222D+03


 **** Warning!!: The largest beta MO coefficient is  0.99518425D+02

 Leave Link  801 at Wed Jul 21 21:30:37 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Jul 21 21:30:38 2021, MaxMem=  4294967296 cpu:        19.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 21:30:39 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 21:44:56 2021, MaxMem=  4294967296 cpu:     13694.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.02D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.29D+01 6.33D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.21D-01 7.74D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.12D-03 3.97D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.76D-05 6.97D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.59D-07 8.47D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.82D-09 6.88D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.64D-11 4.89D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.18D-13 3.02D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 5.25D-15 3.88D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.69D-16 1.26D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.03D-14
 Solved reduced A of dimension   869 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.01 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 21 23:08:47 2021, MaxMem=  4294967296 cpu:     80483.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Wed Jul 21 23:09:06 2021, MaxMem=  4294967296 cpu:       291.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 21 23:09:06 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 21 23:18:53 2021, MaxMem=  4294967296 cpu:      9377.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.06136507D-01-3.08821119D+00 4.18440135D+00
 Polarizability= 2.47581349D+02 9.11755903D-02 2.03506507D+02
                 1.31462620D-01 1.57445020D+00 1.99945607D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000057466   -0.000029153   -0.000010543
      2        6          -0.000060855    0.000119916   -0.000271089
      3        6          -0.000032109   -0.000067907   -0.000018469
      4        1          -0.000009405   -0.000020335   -0.000011040
      5        1           0.000002565   -0.000053744    0.000004427
      6        1          -0.000000847   -0.000021852   -0.000009191
      7        6          -0.000044179    0.000182658    0.000053961
      8        1           0.000442459   -0.000020051    0.000213271
      9        1           0.000050134   -0.000023451    0.000085671
     10        1           0.000014581    0.000011977    0.000076244
     11        6           0.000193362    0.000174138   -0.000027939
     12        8          -0.000019045   -0.000209043    0.000026077
     13        7          -0.000083354    0.000219990   -0.000023240
     14        1          -0.000058100   -0.000166266   -0.000000426
     15        1           0.000019895   -0.000052831    0.000058803
     16       29          -0.000346086   -0.000244597   -0.000053873
     17        1           0.000006337    0.000025054   -0.000006062
     18        1          -0.000023839    0.000003922   -0.000034485
     19        1           0.000001817    0.000009646   -0.000022946
     20        6           0.000011157   -0.000004451    0.000003643
     21        6           0.000012423    0.000030657    0.000038539
     22        1          -0.000032468    0.000071002    0.000001582
     23        6          -0.000043969    0.000006543    0.000042554
     24        1          -0.000026570    0.000108891    0.000047524
     25        8           0.000011163    0.000003716   -0.000020998
     26        6          -0.000001389    0.000036811   -0.000029774
     27        1           0.000004631    0.000013554   -0.000021273
     28        7           0.000036280    0.000263441   -0.000123716
     29        6           0.000278236   -0.000035723   -0.000042773
     30        8           0.000031973    0.000033704    0.000059668
     31        1          -0.000003209    0.000018925   -0.000029148
     32        1           0.000003234    0.000029424    0.000012755
     33       17          -0.000503244   -0.000079420   -0.000141849
     34        1           0.000073390   -0.000065175    0.000063675
     35        1           0.000170557    0.000085785    0.000057259
     36        8          -0.000140523   -0.000104665    0.000053949
     37        1          -0.000012919    0.000003068   -0.000003481
     38        1          -0.000020733   -0.000151070   -0.000044090
     39        1           0.000040971    0.000091208   -0.000008369
     40        1           0.000000213   -0.000194297    0.000055171
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000503244 RMS     0.000109665
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 21 23:18:53 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000882864 RMS     0.000163228
 Search for a local minimum.
 Step number   3 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .16323D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.78093.
 Iteration  1 RMS(Cart)=  0.08434089 RMS(Int)=  0.00158272
 Iteration  2 RMS(Cart)=  0.00328388 RMS(Int)=  0.00008305
 Iteration  3 RMS(Cart)=  0.00000235 RMS(Int)=  0.00008304
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00008304
 ITry= 1 IFail=0 DXMaxC= 2.87D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92046   0.00040  -0.00166   0.00000  -0.00166   2.91881
    R2        2.85203   0.00018   0.00037   0.00000   0.00015   2.85218
    R3        2.79071   0.00044  -0.00112   0.00000  -0.00115   2.78955
    R4        2.05113   0.00000   0.00088   0.00000   0.00088   2.05201
    R5        2.87961   0.00002   0.00060   0.00000   0.00060   2.88021
    R6        2.88416  -0.00022  -0.00053   0.00000  -0.00053   2.88363
    R7        2.05552   0.00000  -0.00005   0.00000  -0.00005   2.05547
    R8        2.05213  -0.00001   0.00011   0.00000   0.00011   2.05224
    R9        2.05087  -0.00002  -0.00006   0.00000  -0.00006   2.05081
   R10        2.04755   0.00002  -0.00011   0.00000  -0.00011   2.04744
   R11        2.05336  -0.00041  -0.00004   0.00000  -0.00004   2.05332
   R12        2.05462  -0.00004  -0.00073   0.00000  -0.00073   2.05389
   R13        2.04957   0.00002  -0.00007   0.00000  -0.00007   2.04950
   R14        2.29836   0.00019   0.00020   0.00000   0.00006   2.29841
   R15        2.45098  -0.00007  -0.00040   0.00000  -0.00040   2.45058
   R16        3.81652   0.00001  -0.00569   0.00000  -0.00560   3.81092
   R17        1.90396   0.00003  -0.00005   0.00000  -0.00005   1.90391
   R18        1.90796  -0.00005   0.00011   0.00000   0.00011   1.90806
   R19        3.87931   0.00038   0.01509   0.00000   0.01528   3.89459
   R20        3.88137  -0.00007  -0.00855   0.00000  -0.00865   3.87273
   R21        3.83108  -0.00017   0.01232   0.00000   0.01222   3.84330
   R22        4.62014  -0.00002  -0.01543   0.00000  -0.01543   4.60471
   R23        2.05547   0.00001   0.00007   0.00000   0.00007   2.05554
   R24        2.05239  -0.00002  -0.00008   0.00000  -0.00008   2.05231
   R25        2.04728   0.00000  -0.00007   0.00000  -0.00007   2.04720
   R26        2.88073  -0.00002  -0.00006   0.00000  -0.00006   2.88067
   R27        2.05078   0.00000   0.00001   0.00000   0.00001   2.05078
   R28        2.88304   0.00005   0.00008   0.00000   0.00008   2.88312
   R29        2.91680   0.00021   0.00020   0.00000   0.00020   2.91700
   R30        2.05332  -0.00002   0.00024   0.00000   0.00024   2.05356
   R31        2.05341   0.00003  -0.00014   0.00000  -0.00014   2.05327
   R32        2.04945   0.00001   0.00009   0.00000   0.00009   2.04954
   R33        2.45038   0.00000   0.00099   0.00000   0.00099   2.45137
   R34        1.81688   0.00000  -0.00008   0.00000  -0.00008   1.81680
   R35        2.78790  -0.00005   0.00073   0.00000   0.00078   2.78868
   R36        2.85360   0.00008   0.00015   0.00000   0.00030   2.85390
   R37        2.05235   0.00008   0.00012   0.00000   0.00012   2.05247
   R38        1.90879   0.00009   0.00008   0.00000   0.00008   1.90888
   R39        1.90399   0.00006   0.00008   0.00000   0.00008   1.90408
   R40        2.29870  -0.00015  -0.00113   0.00000  -0.00106   2.29764
   R41        1.81685   0.00000   0.00008   0.00000   0.00008   1.81693
    A1        1.99393   0.00023   0.00724   0.00000   0.00720   2.00113
    A2        1.95715   0.00053   0.00479   0.00000   0.00480   1.96196
    A3        1.89794  -0.00048  -0.00289   0.00000  -0.00289   1.89505
    A4        1.87593  -0.00037  -0.00136   0.00000  -0.00133   1.87460
    A5        1.84291   0.00004  -0.00438   0.00000  -0.00436   1.83855
    A6        1.89026   0.00001  -0.00458   0.00000  -0.00460   1.88566
    A7        1.97390  -0.00058  -0.00181   0.00000  -0.00181   1.97209
    A8        1.95842   0.00088   0.00273   0.00000   0.00273   1.96115
    A9        1.81059  -0.00008   0.00044   0.00000   0.00044   1.81103
   A10        1.95013  -0.00024   0.00007   0.00000   0.00007   1.95020
   A11        1.86955   0.00021  -0.00053   0.00000  -0.00053   1.86902
   A12        1.89181  -0.00020  -0.00105   0.00000  -0.00105   1.89075
   A13        1.94338  -0.00001  -0.00092   0.00000  -0.00092   1.94246
   A14        1.90507   0.00005   0.00090   0.00000   0.00090   1.90597
   A15        1.95362  -0.00001   0.00002   0.00000   0.00002   1.95364
   A16        1.88321  -0.00001  -0.00038   0.00000  -0.00038   1.88283
   A17        1.89185   0.00000   0.00000   0.00000   0.00000   1.89185
   A18        1.88451  -0.00002   0.00039   0.00000   0.00039   1.88490
   A19        1.96804   0.00001  -0.00065   0.00000  -0.00065   1.96740
   A20        1.93956  -0.00005   0.00133   0.00000   0.00133   1.94089
   A21        1.91612  -0.00009  -0.00037   0.00000  -0.00037   1.91575
   A22        1.88160   0.00012   0.00208   0.00000   0.00208   1.88367
   A23        1.87947  -0.00004  -0.00374   0.00000  -0.00374   1.87572
   A24        1.87570   0.00005   0.00133   0.00000   0.00133   1.87703
   A25        2.14064   0.00027  -0.00196   0.00000  -0.00198   2.13866
   A26        2.00971  -0.00005   0.00271   0.00000   0.00272   2.01243
   A27        2.13266  -0.00022  -0.00084   0.00000  -0.00083   2.13183
   A28        2.02160   0.00000   0.00457   0.00000   0.00495   2.02655
   A29        1.91281  -0.00006  -0.00291   0.00000  -0.00305   1.90976
   A30        1.92218  -0.00004   0.00145   0.00000   0.00135   1.92353
   A31        1.97450   0.00017  -0.00399   0.00000  -0.00353   1.97096
   A32        1.85268   0.00005  -0.00210   0.00000  -0.00203   1.85065
   A33        1.98576  -0.00019  -0.00688   0.00000  -0.00704   1.97872
   A34        1.80885   0.00008   0.01563   0.00000   0.01553   1.82437
   A35        1.40872  -0.00006  -0.00416   0.00000  -0.00442   1.40430
   A36        2.81126   0.00000   0.03242   0.00000   0.03240   2.84366
   A37        1.58798   0.00000  -0.00023   0.00000  -0.00098   1.58701
   A38        1.77216   0.00026  -0.01921   0.00000  -0.01925   1.75292
   A39        1.78513   0.00002  -0.00458   0.00000  -0.00440   1.78073
   A40        2.80448  -0.00009  -0.06565   0.00000  -0.06559   2.73889
   A41        1.69069   0.00047   0.05607   0.00000   0.05600   1.74669
   A42        1.39976   0.00002   0.00132   0.00000   0.00156   1.40132
   A43        1.68736  -0.00028  -0.01583   0.00000  -0.01582   1.67154
   A44        1.77829  -0.00038   0.01123   0.00000   0.01119   1.78948
   A45        1.89173  -0.00001  -0.00005   0.00000  -0.00005   1.89168
   A46        1.94153   0.00003   0.00088   0.00000   0.00088   1.94241
   A47        1.88252   0.00000   0.00015   0.00000   0.00015   1.88267
   A48        1.95387  -0.00001  -0.00012   0.00000  -0.00012   1.95375
   A49        1.88511   0.00001  -0.00012   0.00000  -0.00012   1.88499
   A50        1.90690  -0.00003  -0.00075   0.00000  -0.00075   1.90614
   A51        1.86851   0.00008   0.00023   0.00000   0.00023   1.86873
   A52        1.88980  -0.00010  -0.00005   0.00000  -0.00005   1.88975
   A53        1.81067  -0.00005  -0.00102   0.00000  -0.00102   1.80965
   A54        1.95061  -0.00010  -0.00115   0.00000  -0.00115   1.94946
   A55        1.97146  -0.00009   0.00148   0.00000   0.00148   1.97294
   A56        1.96297   0.00026   0.00047   0.00000   0.00047   1.96343
   A57        1.94113   0.00007   0.00019   0.00000   0.00019   1.94132
   A58        1.96743   0.00003   0.00115   0.00000   0.00115   1.96858
   A59        1.91576  -0.00003  -0.00066   0.00000  -0.00066   1.91510
   A60        1.88472   0.00000  -0.00019   0.00000  -0.00019   1.88454
   A61        1.87817  -0.00003  -0.00037   0.00000  -0.00037   1.87780
   A62        1.87323  -0.00004  -0.00020   0.00000  -0.00020   1.87302
   A63        1.93091   0.00001  -0.00054   0.00000  -0.00054   1.93037
   A64        1.96515  -0.00018  -0.00256   0.00000  -0.00259   1.96256
   A65        2.01087   0.00029   0.00116   0.00000   0.00112   2.01199
   A66        1.89488  -0.00004  -0.00031   0.00000  -0.00029   1.89458
   A67        1.87134  -0.00009   0.00156   0.00000   0.00164   1.87298
   A68        1.87869   0.00013   0.00158   0.00000   0.00157   1.88026
   A69        1.83451  -0.00011  -0.00128   0.00000  -0.00129   1.83322
   A70        1.97023   0.00001   0.00419   0.00000   0.00406   1.97428
   A71        1.79784   0.00006  -0.00616   0.00000  -0.00613   1.79171
   A72        2.00192  -0.00010   0.00153   0.00000   0.00158   2.00350
   A73        1.92319  -0.00004  -0.00042   0.00000  -0.00040   1.92279
   A74        1.91042   0.00003  -0.00023   0.00000  -0.00016   1.91026
   A75        1.85272   0.00003   0.00044   0.00000   0.00042   1.85313
   A76        2.01492  -0.00002  -0.00203   0.00000  -0.00208   2.01284
   A77        2.13225  -0.00004   0.00037   0.00000   0.00033   2.13258
   A78        2.13558   0.00006   0.00160   0.00000   0.00169   2.13727
   A79        2.02013   0.00000  -0.00304   0.00000  -0.00322   2.01691
   A80        1.93179  -0.00001  -0.00028   0.00000  -0.00028   1.93151
    D1       -1.35942   0.00015  -0.00322   0.00000  -0.00322  -1.36264
    D2        0.86609   0.00008  -0.00232   0.00000  -0.00232   0.86378
    D3        2.90441   0.00023  -0.00199   0.00000  -0.00199   2.90242
    D4        2.78385   0.00005  -0.01092   0.00000  -0.01092   2.77293
    D5       -1.27382  -0.00002  -0.01002   0.00000  -0.01002  -1.28385
    D6        0.76449   0.00012  -0.00969   0.00000  -0.00970   0.75480
    D7        0.69398   0.00002  -0.00626   0.00000  -0.00626   0.68772
    D8        2.91949  -0.00005  -0.00536   0.00000  -0.00536   2.91413
    D9       -1.32538   0.00009  -0.00503   0.00000  -0.00503  -1.33041
   D10       -2.18565  -0.00058  -0.05776   0.00000  -0.05772  -2.24337
   D11        0.97567  -0.00033  -0.05318   0.00000  -0.05318   0.92248
   D12       -0.00211  -0.00001  -0.04742   0.00000  -0.04737  -0.04948
   D13       -3.12398   0.00024  -0.04284   0.00000  -0.04283   3.11638
   D14        2.01288  -0.00015  -0.05535   0.00000  -0.05531   1.95757
   D15       -1.10898   0.00011  -0.05077   0.00000  -0.05078  -1.15976
   D16       -1.78511   0.00021   0.06120   0.00000   0.06123  -1.72388
   D17        0.24686   0.00021   0.05779   0.00000   0.05776   0.30462
   D18        2.26182   0.00039   0.07580   0.00000   0.07585   2.33767
   D19        2.29264  -0.00018   0.04956   0.00000   0.04961   2.34224
   D20       -1.95858  -0.00018   0.04615   0.00000   0.04613  -1.91245
   D21        0.05638   0.00000   0.06416   0.00000   0.06422   0.12061
   D22        0.30924  -0.00004   0.05752   0.00000   0.05755   0.36679
   D23        2.34121  -0.00004   0.05411   0.00000   0.05407   2.39528
   D24       -1.92701   0.00014   0.07212   0.00000   0.07217  -1.85485
   D25       -0.92322   0.00027   0.00193   0.00000   0.00193  -0.92129
   D26       -3.00046   0.00026   0.00239   0.00000   0.00239  -2.99807
   D27        1.19752   0.00025   0.00130   0.00000   0.00130   1.19881
   D28        3.13012  -0.00025  -0.00036   0.00000  -0.00036   3.12975
   D29        1.05287  -0.00026   0.00010   0.00000   0.00010   1.05297
   D30       -1.03233  -0.00027  -0.00100   0.00000  -0.00100  -1.03333
   D31        1.06073   0.00000   0.00120   0.00000   0.00120   1.06194
   D32       -1.01651  -0.00001   0.00166   0.00000   0.00166  -1.01485
   D33       -3.10172  -0.00002   0.00057   0.00000   0.00057  -3.10115
   D34        0.88764   0.00029   0.01625   0.00000   0.01625   0.90389
   D35       -1.22730   0.00016   0.01306   0.00000   0.01306  -1.21424
   D36        2.98324   0.00019   0.01082   0.00000   0.01083   2.99406
   D37        3.12576   0.00003   0.01612   0.00000   0.01612  -3.14131
   D38        1.01082  -0.00010   0.01293   0.00000   0.01293   1.02375
   D39       -1.06183  -0.00007   0.01069   0.00000   0.01069  -1.05114
   D40       -1.10134   0.00002   0.01485   0.00000   0.01485  -1.08649
   D41        3.06690  -0.00011   0.01166   0.00000   0.01166   3.07857
   D42        0.99426  -0.00009   0.00943   0.00000   0.00943   1.00369
   D43       -0.05537   0.00001   0.00424   0.00000   0.00417  -0.05119
   D44        3.06513  -0.00026  -0.00061   0.00000  -0.00063   3.06450
   D45        3.12413  -0.00014  -0.00495   0.00000  -0.00493   3.11920
   D46        0.00217   0.00011  -0.00038   0.00000  -0.00040   0.00177
   D47        0.06718  -0.00002   0.02758   0.00000   0.02765   0.09483
   D48       -1.69232   0.00012   0.04297   0.00000   0.04288  -1.64944
   D49       -2.76851   0.00005   0.09751   0.00000   0.09730  -2.67120
   D50        1.72842   0.00042   0.08726   0.00000   0.08725   1.81567
   D51       -0.06606  -0.00001  -0.05226   0.00000  -0.05233  -0.11838
   D52        2.74341  -0.00002  -0.02019   0.00000  -0.02031   2.72310
   D53        1.07804  -0.00007   0.01393   0.00000   0.01407   1.09210
   D54       -1.82235  -0.00019  -0.02409   0.00000  -0.02415  -1.84649
   D55       -2.26384   0.00010  -0.03923   0.00000  -0.03929  -2.30313
   D56        0.54562   0.00009  -0.00716   0.00000  -0.00728   0.53835
   D57       -1.11975   0.00003   0.02696   0.00000   0.02710  -1.09265
   D58        2.26306  -0.00009  -0.01106   0.00000  -0.01111   2.25194
   D59        2.01545   0.00009  -0.04276   0.00000  -0.04278   1.97267
   D60       -1.45827   0.00008  -0.01069   0.00000  -0.01076  -1.46903
   D61       -3.12364   0.00002   0.02344   0.00000   0.02362  -3.10003
   D62        0.25916  -0.00010  -0.01459   0.00000  -0.01459   0.24456
   D63       -0.90416  -0.00004   0.03651   0.00000   0.03654  -0.86762
   D64       -2.97792  -0.00004   0.03871   0.00000   0.03876  -2.93917
   D65        1.30041  -0.00007   0.04125   0.00000   0.04128   1.34169
   D66       -2.60094   0.00011   0.04570   0.00000   0.04564  -2.55530
   D67        1.60848   0.00011   0.04789   0.00000   0.04785   1.65633
   D68       -0.39638   0.00008   0.05044   0.00000   0.05038  -0.34600
   D69        0.19993   0.00003  -0.02176   0.00000  -0.02176   0.17817
   D70       -1.87383   0.00003  -0.01956   0.00000  -0.01955  -1.89338
   D71        2.40450   0.00000  -0.01702   0.00000  -0.01702   2.38747
   D72        1.96215  -0.00031  -0.00780   0.00000  -0.00783   1.95433
   D73       -0.11161  -0.00031  -0.00561   0.00000  -0.00562  -0.11722
   D74       -2.11646  -0.00034  -0.00307   0.00000  -0.00309  -2.11955
   D75        2.70169  -0.00002   0.05423   0.00000   0.05438   2.75608
   D76        1.58527   0.00006  -0.00470   0.00000  -0.00491   1.58036
   D77       -0.14598  -0.00001   0.01730   0.00000   0.01732  -0.12866
   D78       -1.80112   0.00022   0.03517   0.00000   0.03512  -1.76600
   D79       -1.06477  -0.00002  -0.00468   0.00000  -0.00468  -1.06945
   D80       -3.13133   0.00011  -0.00411   0.00000  -0.00411  -3.13545
   D81        0.91739  -0.00008  -0.00501   0.00000  -0.00501   0.91238
   D82        3.09897  -0.00003  -0.00515   0.00000  -0.00515   3.09382
   D83        1.03241   0.00010  -0.00458   0.00000  -0.00458   1.02782
   D84       -1.20206  -0.00009  -0.00548   0.00000  -0.00548  -1.20754
   D85        1.01165  -0.00001  -0.00443   0.00000  -0.00443   1.00721
   D86       -1.05492   0.00012  -0.00386   0.00000  -0.00386  -1.05878
   D87        2.99380  -0.00007  -0.00477   0.00000  -0.00477   2.98904
   D88       -3.07970   0.00003  -0.00453   0.00000  -0.00453  -3.08423
   D89        1.08380  -0.00004  -0.00525   0.00000  -0.00525   1.07855
   D90       -1.00325   0.00002  -0.00529   0.00000  -0.00529  -1.00854
   D91       -1.02587   0.00001  -0.00495   0.00000  -0.00495  -1.03082
   D92        3.13763  -0.00006  -0.00567   0.00000  -0.00567   3.13196
   D93        1.05059   0.00000  -0.00571   0.00000  -0.00571   1.04487
   D94        1.21312   0.00001  -0.00352   0.00000  -0.00352   1.20961
   D95       -0.90656  -0.00006  -0.00423   0.00000  -0.00423  -0.91080
   D96       -2.99361   0.00000  -0.00428   0.00000  -0.00428  -2.99789
   D97       -0.75479  -0.00006  -0.01126   0.00000  -0.01124  -0.76603
   D98       -2.90841  -0.00002  -0.01219   0.00000  -0.01221  -2.92062
   D99        1.32359  -0.00003  -0.01107   0.00000  -0.01107   1.31252
   D100      -2.77181  -0.00008  -0.01163   0.00000  -0.01160  -2.78341
   D101       1.35776  -0.00004  -0.01255   0.00000  -0.01258   1.34518
   D102      -0.69342  -0.00005  -0.01143   0.00000  -0.01143  -0.70486
   D103       1.28338  -0.00008  -0.01169   0.00000  -0.01167   1.27171
   D104      -0.87024  -0.00004  -0.01262   0.00000  -0.01264  -0.88288
   D105      -2.92142  -0.00005  -0.01150   0.00000  -0.01150  -2.93292
   D106      -3.10800  -0.00001   0.00105   0.00000   0.00105  -3.10695
   D107       0.00227   0.00001  -0.00081   0.00000  -0.00082   0.00146
   D108      -2.44416  -0.00020   0.02130   0.00000   0.02131  -2.42286
   D109      -0.44481  -0.00014   0.01589   0.00000   0.01588  -0.42893
   D110       1.58639  -0.00010   0.01605   0.00000   0.01606   1.60244
   D111      -0.21470  -0.00002   0.02217   0.00000   0.02216  -0.19254
   D112       1.78465   0.00004   0.01676   0.00000   0.01673   1.80139
   D113      -2.46734   0.00008   0.01691   0.00000   0.01691  -2.45043
   D114       1.75123  -0.00013   0.02218   0.00000   0.02219   1.77342
   D115      -2.53260  -0.00006   0.01677   0.00000   0.01677  -2.51583
   D116      -0.50141  -0.00003   0.01693   0.00000   0.01694  -0.48446
   D117      -0.86316  -0.00006  -0.01302   0.00000  -0.01302  -0.87619
   D118       2.30981  -0.00008  -0.01112   0.00000  -0.01112   2.29869
   D119      -3.06570   0.00004  -0.01174   0.00000  -0.01174  -3.07743
   D120       0.10728   0.00002  -0.00985   0.00000  -0.00983   0.09744
   D121       1.22169  -0.00003  -0.01363   0.00000  -0.01364   1.20805
   D122      -1.88852  -0.00004  -0.01173   0.00000  -0.01174  -1.90025
   D123      -3.04802  -0.00002  -0.00696   0.00000  -0.00699  -3.05501
   D124       0.06009   0.00000  -0.00902   0.00000  -0.00906   0.05103
         Item               Value     Threshold  Converged?
 Maximum Force            0.000883     0.000450     NO 
 RMS     Force            0.000163     0.000300     YES
 Maximum Displacement     0.286754     0.001800     NO 
 RMS     Displacement     0.084504     0.001200     NO 
 Predicted change in Energy=-2.631958D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 23:18:54 2021, MaxMem=  4294967296 cpu:        15.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.802998   -0.399432    0.890099
      2          6           0        4.080294    0.469013    0.891021
      3          6           0        5.356070   -0.348708    1.054525
      4          1           0        5.300732   -0.996179    1.924645
      5          1           0        6.196145    0.324257    1.192897
      6          1           0        5.558121   -0.961844    0.184401
      7          6           0        4.153760    1.394949   -0.319670
      8          1           0        3.251700    1.986234   -0.451215
      9          1           0        4.321838    0.833042   -1.234710
     10          1           0        4.981775    2.085686   -0.203392
     11          6           0        2.529001   -1.114904   -0.410298
     12          8           0        1.454932   -1.052498   -0.977565
     13          7           0        1.594371    0.376859    1.230192
     14          1           0        1.370668    0.239458    2.202894
     15          1           0        1.772407    1.364817    1.121818
     16         29           0        0.012528   -0.005207   -0.034412
     17          1           0       -3.990107    1.155077    1.708342
     18          1           0       -5.238550   -0.959111    1.980867
     19          1           0       -5.538503   -1.013890    0.248160
     20          6           0       -5.335604   -0.354854    1.083692
     21          6           0       -4.090943    0.493810    0.850582
     22          1           0       -4.382500    0.739829   -1.285719
     23          6           0       -4.220978    1.353180   -0.403324
     24          1           0       -3.346533    1.973057   -0.581299
     25          8           0       -3.492630   -1.868288   -0.796313
     26          6           0       -2.785741   -0.330102    0.869197
     27          1           0       -6.193474    0.297196    1.212569
     28          7           0       -1.596400    0.504214    1.128218
     29          6           0       -2.509986   -1.129753   -0.381910
     30          8           0       -1.431483   -1.112263   -0.943013
     31          1           0       -3.234333   -2.369063   -1.575297
     32          1           0       -5.072878    2.017226   -0.305311
     33         17           0        0.018458    2.042377   -1.355366
     34          1           0        3.976391    1.081169    1.784092
     35          1           0        2.917967   -1.184616    1.631312
     36          8           0        3.511377   -1.826237   -0.869225
     37          1           0        3.258945   -2.266701   -1.685749
     38          1           0       -2.853089   -1.066222    1.664969
     39          1           0       -1.774622    1.459681    0.853099
     40          1           0       -1.411769    0.527016    2.118489
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544565   0.000000
     3  C    2.558864   1.524141   0.000000
     4  H    2.768585   2.169017   1.085997   0.000000
     5  H    3.482651   2.142174   1.085244   1.755213   0.000000
     6  H    2.899141   2.175003   1.083456   1.759511   1.754479
     7  C    2.551059   1.525952   2.524738   3.474189   2.757821
     8  H    2.773420   2.188636   3.485338   4.328744   3.759658
     9  H    2.888023   2.170160   2.776107   3.779657   3.108885
    10  H    3.481178   2.150358   2.765633   3.758745   2.554789
    11  C    1.509306   2.570746   3.274918   3.626092   4.253159
    12  O    2.394148   3.563584   4.454614   4.818315   5.393093
    13  N    1.476168   2.510646   3.835060   4.013055   4.602226
    14  H    2.045283   3.019235   4.189048   4.129119   4.930772
    15  H    2.056304   2.486378   3.972825   4.320638   4.545028
    16  Cu   2.965950   4.198575   5.464176   5.725821   6.312840
    17  H    7.016574   8.140644   9.488935   9.539098  10.233068
    18  H    8.134464   9.490424  10.652543  10.539497  11.533437
    19  H    8.388700   9.753642  10.944607  10.968132  11.848423
    20  C    8.141026   9.453836  10.691716  10.688785  11.552244
    21  C    6.951681   8.171374   9.486700   9.569599  10.294178
    22  H    7.593647   8.742449  10.074791  10.348195  10.873084
    23  C    7.353967   8.447970   9.835730  10.079775  10.588817
    24  H    6.753551   7.719303   9.154333   9.480047   9.845253
    25  O    6.681052   8.103040   9.167018   9.245939  10.130971
    26  C    5.589208   6.912416   8.143942   8.182217   9.011506
    27  H    9.029163  10.280235  11.568671  11.588642  12.389664
    28  N    4.497553   5.681757   7.004981   7.103232   7.794891
    29  C    5.511731   6.899869   8.034190   8.145265   8.966096
    30  O    4.668968   6.020283   7.116464   7.318446   8.050243
    31  H    6.812267   8.224425   9.208302   9.326399  10.190720
    32  H    8.324582   9.359954  10.780063  11.030190  11.493548
    33  Cl   4.331075   4.901045   6.325739   6.920528   6.899956
    34  H    2.090037   1.087707   2.116679   2.467591   2.418622
    35  H    1.085877   2.152562   2.641169   2.408136   3.635293
    36  O    2.373350   2.947932   3.047425   3.420014   4.010605
    37  H    3.213965   3.846880   3.947877   4.337979   4.860742
    38  H    5.747726   7.143370   8.263036   8.158255   9.167601
    39  H    4.940878   5.938257   7.359185   7.565718   8.058397
    40  H    4.486816   5.627860   6.906705   6.885882   7.666694
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.789408   0.000000
     8  H    3.796676   1.086569   0.000000
     9  H    2.600748   1.086871   1.757529   0.000000
    10  H    3.125700   1.084549   1.750562   1.751642   0.000000
    11  C    3.090739   2.991224   3.184497   2.772799   4.037659
    12  O    4.265506   3.702228   3.569217   3.441008   4.783948
    13  N    4.312438   3.160546   2.857264   3.704446   4.055830
    14  H    4.801272   3.929897   3.692398   4.569340   4.715810
    15  H    4.541337   2.783817   2.246976   3.512208   3.546248
    16  Cu   5.631753   4.380823   3.825153   4.551212   5.393867
    17  H    9.898102   8.396008   7.602519   8.823474   9.220381
    18  H   10.945109   9.952364   9.309910  10.244646  10.885624
    19  H   11.096929  10.003244   9.314373  10.140827  10.976681
    20  C   10.947621   9.750859   9.032077  10.002613  10.679940
    21  C    9.780959   8.375957   7.605025   8.674007   9.271415
    22  H   10.191805   8.615693   7.780163   8.704986   9.522206
    23  C   10.066555   8.375259   7.499598   8.598921   9.234024
    24  H    9.407062   7.527087   6.599528   7.780134   8.337638
    25  O    9.148745   8.327255   7.775759   8.279812   9.370219
    26  C    8.395718   7.248854   6.599970   7.503133   8.204924
    27  H   11.863486  10.517512   9.738190  10.809630  11.405693
    28  N    7.363919   5.996176   5.309903   6.380995   6.895406
    29  C    8.089700   7.126254   6.550664   7.159165   8.154593
    30  O    7.081544   6.153829   5.636910   6.080296   7.204429
    31  H    9.076566   8.386197   7.893085   8.213719   9.446234
    32  H   11.051372   9.247609   8.325914   9.514555  10.055402
    33  Cl   6.487226   4.311908   3.357752   4.471703   5.095433
    34  H    3.038879   2.134416   2.518118   3.048617   2.443347
    35  H    3.018873   3.462321   3.808226   3.775696   4.280223
    36  O    2.458956   3.330271   3.844098   2.803960   4.231848
    37  H    3.238259   4.009308   4.428496   3.307807   4.910071
    38  H    8.541161   7.687137   7.145920   7.968370   8.649300
    39  H    7.751133   6.043615   5.219426   6.474445   6.867092
    40  H    7.384902   6.137837   5.520928   6.649199   6.978395
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216269   0.000000
    13  N    2.406262   2.633761   0.000000
    14  H    3.163037   3.433886   1.007508   0.000000
    15  H    3.011449   3.217391   1.009703   1.611382   0.000000
    16  Cu   2.775852   2.016652   2.060928   2.628678   2.512171
    17  H    7.220819   6.460336   5.658679   5.460848   5.796082
    18  H    8.128763   7.318726   7.002652   6.720686   7.435867
    19  H    8.094960   7.100143   7.333244   7.288931   7.737630
    20  C    8.041249   7.130699   6.970037   6.824947   7.313175
    21  C    6.928306   6.040689   5.699173   5.632285   5.933893
    22  H    7.209385   6.114165   6.494963   6.746832   6.638503
    23  C    7.187051   6.191365   6.118812   6.268912   6.184404
    24  H    6.639777   5.689031   5.499262   5.745353   5.429006
    25  O    6.080841   5.017643   5.918192   6.090116   6.469374
    26  C    5.522636   4.681420   4.451460   4.402145   4.869628
    27  H    8.983835   8.069478   7.788273   7.628914   8.037618
    28  N    4.691216   4.020983   3.194940   3.166784   3.477002
    29  C    5.039088   4.010156   4.659882   4.859571   5.179089
    30  O    3.996151   2.887241   4.011994   4.424470   4.545807
    31  H    6.012167   4.907121   6.223121   6.502703   6.803214
    32  H    8.222519   7.244821   7.035679   7.139386   7.022838
    33  Cl   4.142995   3.432848   3.455801   4.211912   3.109962
    34  H    3.425350   4.305466   2.544971   2.770138   2.318752
    35  H    2.079501   2.994021   2.085907   2.179180   2.841038
    36  O    1.296793   2.199857   3.596678   4.276406   4.143801
    37  H    1.867145   2.286979   4.273398   4.996796   4.824950
    38  H    5.768534   5.053931   4.695893   4.453570   5.253586
    39  H    5.171637   4.482454   3.558766   3.633695   3.558457
    40  H    4.961888   4.505374   3.138232   2.798531   3.440093
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.517139   0.000000
    18  H    5.704832   2.470358   0.000000
    19  H    5.649003   3.038763   1.759332   0.000000
    20  C    5.474936   2.116705   1.086034   1.083334   0.000000
    21  C    4.227376   1.087747   2.169223   2.175202   1.524386
    22  H    4.630023   3.048082   3.780185   2.600896   2.778641
    23  C    4.461376   2.133466   3.473688   2.786275   2.524082
    24  H    3.936483   2.515102   4.329207   3.796655   3.485365
    25  O    4.041992   3.957464   3.404052   2.450819   3.036685
    26  C    2.958442   2.088162   2.765453   2.903610   2.558988
    27  H    6.337261   2.415901   1.755127   1.754428   1.085228
    28  N    2.049358   2.547548   4.016663   4.315010   3.836876
    29  C    2.783601   3.432254   3.613433   3.095534   3.276061
    30  O    2.033789   4.326323   4.802737   4.277403   4.463559
    31  H    4.301656   4.875761   4.318698   3.235844   3.942411
    32  H    5.479505   2.443459   3.756679   3.116216   2.761361
    33  Cl   2.436710   5.122715   6.911983   6.541550   6.353086
    34  H    4.494372   7.967201   9.440159   9.863142   9.448067
    35  H    3.550664   7.293942   8.167117   8.570539   8.313232
    36  O    4.031750   8.473745   9.243168   9.154713   9.178667
    37  H    4.287247   8.705009   9.346725   9.094208   9.229909
    38  H    3.496485   2.495769   2.408670   3.036698   2.647038
    39  H    2.475374   2.394285   4.372781   4.544371   4.003287
    40  H    2.635691   2.685239   4.107525   4.785651   4.152707
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170095   0.000000
    23  C    1.525682   1.086697   0.000000
    24  H    2.189201   1.757921   1.086543   0.000000
    25  O    2.941046   2.798868   3.326077   3.850131   0.000000
    26  C    1.543609   2.887569   2.551990   2.779023   2.374791
    27  H    2.142506   3.117209   2.759883   3.759195   4.002435
    28  N    2.509966   3.693908   3.155118   2.853579   3.595590
    29  C    2.579616   2.796161   3.015446   3.219782   1.297210
    30  O    3.587364   3.500884   3.761776   3.649308   2.200323
    31  H    3.848989   3.326763   4.025181   4.455853   0.961410
    32  H    2.149670   1.752018   1.084572   1.748825   4.223208
    33  Cl   4.914411   4.590198   4.399340   3.453570   5.285223
    34  H    8.142377   8.911302   8.488559   7.746984   8.434694
    35  H    7.249239   8.093786   7.845042   7.355984   6.888869
    36  O    8.132381   8.310923   8.373474   7.845282   7.004512
    37  H    8.250711   8.221369   8.408174   7.926392   6.821553
    38  H    2.151560   3.782522   3.464457   3.811355   2.666501
    39  H    2.509633   3.448733   2.752199   2.189054   4.092370
    40  H    2.964230   4.523180   3.864419   3.622596   4.308542
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481961   0.000000
    28  N    1.475705   4.602506   0.000000
    29  C    1.510216   4.259887   2.405197   0.000000
    30  O    2.393720   5.413840   2.632526   1.215857   0.000000
    31  H    3.214677   4.861856   4.271713   1.866745   2.286831
    32  H    3.481438   2.553076   4.053406   4.059281   4.843565
    33  Cl   4.294284   6.944641   3.337949   4.171697   3.496301
    34  H    6.968152  10.216037   5.640838   7.186990   6.441533
    35  H    5.817499   9.240642   4.846108   5.789537   5.054710
    36  O    6.701808  10.150220   5.959041   6.081067   4.994704
    37  H    6.842250  10.213815   6.258654   6.022724   4.887177
    38  H    1.086122   3.636172   2.081739   2.076408   2.970631
    39  H    2.055710   4.583323   1.010134   2.961618   3.155734
    40  H    2.045282   4.872187   1.007594   3.194207   3.472811
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.922666   0.000000
    33  Cl   5.485419   5.198552   0.000000
    34  H    8.670878   9.334403   5.142505   0.000000
    35  H    7.038185   8.823599   5.266961   2.505470   0.000000
    36  O    6.804248   9.422294   5.234786   3.963500   2.648867
    37  H    6.495023   9.469789   5.401672   4.874706   3.505719
    38  H    3.513127   4.279850   5.199191   7.160117   5.772368
    39  H    4.763102   3.539953   2.903788   5.838165   5.442270
    40  H    5.035183   4.636728   4.050868   5.426894   4.681201
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961479   0.000000
    38  H    6.892473   7.072864   0.000000
    39  H    6.457975   6.757844   2.863985   0.000000
    40  H    6.221061   6.640230   2.195789   1.613300   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.04D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.799843   -0.381557    0.886783
      2          6           0        4.076508    0.487733    0.874723
      3          6           0        5.353032   -0.326787    1.048070
      4          1           0        5.298986   -0.962451    1.926932
      5          1           0        6.192748    0.348591    1.176511
      6          1           0        5.554707   -0.951509    0.186138
      7          6           0        4.148156    1.397236   -0.348469
      8          1           0        3.245543    1.986040   -0.487151
      9          1           0        4.315778    0.823105   -1.255975
     10          1           0        4.975778    2.090076   -0.242349
     11          6           0        2.525138   -1.114774   -0.403540
     12          8           0        1.450488   -1.060826   -0.970575
     13          7           0        1.590974    0.398407    1.217484
     14          1           0        1.368290    0.274035    2.192171
     15          1           0        1.768189    1.384932    1.095567
     16         29           0        0.008215   -0.001885   -0.040318
     17          1           0       -3.993615    1.179042    1.690380
     18          1           0       -5.240261   -0.932152    1.992710
     19          1           0       -5.541812   -1.010613    0.261191
     20          6           0       -5.338602   -0.340173    1.087525
     21          6           0       -4.094779    0.506144    0.841752
     22          1           0       -4.388534    0.722992   -1.297406
     23          6           0       -4.226624    1.348356   -0.423554
     24          1           0       -3.352799    1.966389   -0.610745
     25          8           0       -3.496306   -1.877620   -0.773566
     26          6           0       -2.788962   -0.316508    0.870280
     27          1           0       -6.196824    0.312949    1.208376
     28          7           0       -1.599984    0.522089    1.116840
     29          6           0       -2.513808   -1.132837   -0.370143
     30          8           0       -1.435849   -1.122179   -0.932461
     31          1           0       -3.238381   -2.388716   -1.545941
     32          1           0       -5.078914    2.013060   -0.333732
     33         17           0        0.011408    2.027621   -1.388892
     34          1           0        3.973004    1.111856    1.759518
     35          1           0        2.916083   -1.156546    1.638454
     36          8           0        3.507596   -1.831557   -0.853728
     37          1           0        3.254713   -2.283221   -1.663969
     38          1           0       -2.855023   -1.041829    1.676014
     39          1           0       -1.779160    1.473614    0.828975
     40          1           0       -1.414434    0.558436    2.106535
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7259564      0.1666413      0.1583503
 Leave Link  202 at Wed Jul 21 23:18:54 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2156.4182466636 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2757
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.34D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     185
 GePol: Fraction of low-weight points (<1% of avg)   =       6.71%
 GePol: Cavity surface area                          =    367.188 Ang**2
 GePol: Cavity volume                                =    401.303 Ang**3
 Leave Link  301 at Wed Jul 21 23:18:54 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.93D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   585   585   585   585   585 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Jul 21 23:18:55 2021, MaxMem=  4294967296 cpu:        13.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 23:18:55 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999982    0.006034    0.000342    0.000416 Ang=   0.69 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999885   -0.015085   -0.001244   -0.001291 Ang=  -1.74 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.19D-01
 Max alpha theta=  3.142 degrees.
 Max  beta theta=  4.041 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Wed Jul 21 23:18:58 2021, MaxMem=  4294967296 cpu:        40.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22803147.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for    818.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.87D-15 for   2302    829.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for    483.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.47D-11 for   2251   2250.
 E= -2905.10132812646    
 DIIS: error= 1.64D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10132812646     IErMin= 1 ErrMin= 1.64D-04
 ErrMax= 1.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-05 BMatP= 4.73D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   108.719 Goal=   None    Shift=    0.000
 Gap=   323.998 Goal=   None    Shift=    0.000
 RMSDP=2.07D-04 MaxDP=4.48D-02              OVMax= 9.62D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.81D-04    CP:  1.00D+00
 E= -2905.10134288436     Delta-E=       -0.000014757891 Rises=F Damp=F
 DIIS: error= 1.87D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10134288436     IErMin= 2 ErrMin= 1.87D-05
 ErrMax= 1.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 4.73D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-02 0.999D+00
 Coeff:      0.123D-02 0.999D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.31D-05 MaxDP=2.52D-03 DE=-1.48D-05 OVMax= 1.54D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.42D-06    CP:  1.00D+00  1.05D+00
 E= -2905.10134304015     Delta-E=       -0.000000155792 Rises=F Damp=F
 DIIS: error= 1.92D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10134304015     IErMin= 2 ErrMin= 1.87D-05
 ErrMax= 1.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 1.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.236D-01 0.510D+00 0.514D+00
 Coeff:     -0.236D-01 0.510D+00 0.514D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.90D-06 MaxDP=8.43D-04 DE=-1.56D-07 OVMax= 7.19D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.45D-06    CP:  1.00D+00  1.06D+00  8.60D-01
 E= -2905.10134325144     Delta-E=       -0.000000211294 Rises=F Damp=F
 DIIS: error= 3.14D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10134325144     IErMin= 4 ErrMin= 3.14D-06
 ErrMax= 3.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 1.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.625D-02 0.831D-01 0.140D+00 0.783D+00
 Coeff:     -0.625D-02 0.831D-01 0.140D+00 0.783D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=3.00D-04 DE=-2.11D-07 OVMax= 3.08D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.60D-07    CP:  1.00D+00  1.07D+00  8.47D-01  1.23D+00
 E= -2905.10134325707     Delta-E=       -0.000000005628 Rises=F Damp=F
 DIIS: error= 3.00D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10134325707     IErMin= 5 ErrMin= 3.00D-06
 ErrMax= 3.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-09 BMatP= 2.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.328D-04-0.259D-01 0.478D-02 0.409D+00 0.612D+00
 Coeff:     -0.328D-04-0.259D-01 0.478D-02 0.409D+00 0.612D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.10D-07 MaxDP=4.74D-05 DE=-5.63D-09 OVMax= 2.46D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.08D-07    CP:  1.00D+00  1.07D+00  8.68D-01  1.26D+00  1.06D+00
 E= -2905.10134326006     Delta-E=       -0.000000002991 Rises=F Damp=F
 DIIS: error= 2.80D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10134326006     IErMin= 6 ErrMin= 2.80D-06
 ErrMax= 2.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 9.25D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.731D-03-0.221D-01-0.143D-01 0.876D-01 0.284D+00 0.664D+00
 Coeff:      0.731D-03-0.221D-01-0.143D-01 0.876D-01 0.284D+00 0.664D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=2.17D-05 DE=-2.99D-09 OVMax= 2.36D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.93D-08    CP:  1.00D+00  1.07D+00  8.78D-01  1.26D+00  9.95D-01
                    CP:  1.01D+00
 E= -2905.10134326194     Delta-E=       -0.000000001878 Rises=F Damp=F
 DIIS: error= 2.62D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10134326194     IErMin= 7 ErrMin= 2.62D-06
 ErrMax= 2.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 2.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.240D-03 0.235D-02-0.599D-02-0.122D+00-0.139D+00 0.173D+00
 Coeff-Com:  0.109D+01
 Coeff:      0.240D-03 0.235D-02-0.599D-02-0.122D+00-0.139D+00 0.173D+00
 Coeff:      0.109D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.22D-07 MaxDP=1.28D-05 DE=-1.88D-09 OVMax= 3.96D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.05D-08    CP:  1.00D+00  1.07D+00  8.84D-01  1.27D+00  9.68D-01
                    CP:  1.09D+00  1.86D+00
 E= -2905.10134326441     Delta-E=       -0.000000002474 Rises=F Damp=F
 DIIS: error= 2.28D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10134326441     IErMin= 8 ErrMin= 2.28D-06
 ErrMax= 2.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.777D-03 0.293D-01 0.146D-01-0.173D+00-0.433D+00-0.668D+00
 Coeff-Com:  0.577D+00 0.165D+01
 Coeff:     -0.777D-03 0.293D-01 0.146D-01-0.173D+00-0.433D+00-0.668D+00
 Coeff:      0.577D+00 0.165D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.03D-07 MaxDP=2.35D-05 DE=-2.47D-09 OVMax= 8.83D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.90D-08    CP:  1.00D+00  1.07D+00  8.81D-01  1.27D+00  9.87D-01
                    CP:  1.28D+00  3.00D+00  2.58D+00
 E= -2905.10134326876     Delta-E=       -0.000000004350 Rises=F Damp=F
 DIIS: error= 1.50D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10134326876     IErMin= 9 ErrMin= 1.50D-06
 ErrMax= 1.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-10 BMatP= 1.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.790D-03 0.172D-01 0.152D-01 0.153D-01-0.154D+00-0.590D+00
 Coeff-Com: -0.815D+00 0.109D+01 0.142D+01
 Coeff:     -0.790D-03 0.172D-01 0.152D-01 0.153D-01-0.154D+00-0.590D+00
 Coeff:     -0.815D+00 0.109D+01 0.142D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.68D-07 MaxDP=3.14D-05 DE=-4.35D-09 OVMax= 1.19D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.75D-07    CP:  1.00D+00  1.07D+00  8.77D-01  1.25D+00  1.02D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  2.66D+00
 E= -2905.10134327216     Delta-E=       -0.000000003401 Rises=F Damp=F
 DIIS: error= 4.58D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10134327216     IErMin=10 ErrMin= 4.58D-07
 ErrMax= 4.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 5.49D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.781D-04-0.678D-02-0.214D-02 0.719D-01 0.128D+00 0.938D-01
 Coeff-Com: -0.439D+00-0.410D+00 0.467D+00 0.110D+01
 Coeff:      0.781D-04-0.678D-02-0.214D-02 0.719D-01 0.128D+00 0.938D-01
 Coeff:     -0.439D+00-0.410D+00 0.467D+00 0.110D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.33D-07 MaxDP=1.44D-05 DE=-3.40D-09 OVMax= 5.39D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.52D-08    CP:  1.00D+00  1.07D+00  8.78D-01  1.26D+00  1.00D+00
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
 E= -2905.10134327260     Delta-E=       -0.000000000435 Rises=F Damp=F
 DIIS: error= 2.36D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10134327260     IErMin=11 ErrMin= 2.36D-07
 ErrMax= 2.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 1.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.747D-04-0.304D-02-0.169D-02 0.185D-01 0.458D-01 0.611D-01
 Coeff-Com: -0.471D-01-0.202D+00 0.378D-01 0.288D+00 0.803D+00
 Coeff:      0.747D-04-0.304D-02-0.169D-02 0.185D-01 0.458D-01 0.611D-01
 Coeff:     -0.471D-01-0.202D+00 0.378D-01 0.288D+00 0.803D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.20D-08 MaxDP=4.08D-06 DE=-4.35D-10 OVMax= 3.07D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.29D-08    CP:  1.00D+00  1.07D+00  8.77D-01  1.26D+00  1.01D+00
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.16D+00
 E= -2905.10134327262     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 2.17D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10134327262     IErMin=12 ErrMin= 2.17D-07
 ErrMax= 2.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-12 BMatP= 1.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-04 0.140D-02 0.353D-03-0.159D-01-0.288D-01-0.142D-01
 Coeff-Com:  0.104D+00 0.791D-01-0.109D+00-0.248D+00 0.708D-01 0.116D+01
 Coeff:     -0.124D-04 0.140D-02 0.353D-03-0.159D-01-0.288D-01-0.142D-01
 Coeff:      0.104D+00 0.791D-01-0.109D+00-0.248D+00 0.708D-01 0.116D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=3.79D-06 DE=-2.46D-11 OVMax= 2.71D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.62D-09    CP:  1.00D+00  1.07D+00  8.77D-01  1.26D+00  1.02D+00
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.30D+00  1.46D+00
 E= -2905.10134327274     Delta-E=       -0.000000000114 Rises=F Damp=F
 DIIS: error= 1.95D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10134327274     IErMin=13 ErrMin= 1.95D-07
 ErrMax= 1.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-12 BMatP= 8.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.438D-04 0.154D-02 0.984D-03-0.717D-02-0.213D-01-0.311D-01
 Coeff-Com: -0.991D-03 0.107D+00 0.458D-02-0.121D+00-0.546D+00-0.327D+00
 Coeff-Com:  0.194D+01
 Coeff:     -0.438D-04 0.154D-02 0.984D-03-0.717D-02-0.213D-01-0.311D-01
 Coeff:     -0.991D-03 0.107D+00 0.458D-02-0.121D+00-0.546D+00-0.327D+00
 Coeff:      0.194D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.37D-08 MaxDP=4.15D-06 DE=-1.14D-10 OVMax= 4.95D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  1.00D+00  1.07D+00  8.77D-01  1.26D+00  1.03D+00
                    CP:  1.41D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.43D+00  2.22D+00  2.37D+00
 E= -2905.10134327277     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 1.55D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10134327277     IErMin=14 ErrMin= 1.55D-07
 ErrMax= 1.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-12 BMatP= 6.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-06-0.128D-02-0.638D-04 0.177D-01 0.307D-01 0.452D-02
 Coeff-Com: -0.134D+00-0.615D-01 0.141D+00 0.275D+00-0.287D+00-0.162D+01
 Coeff-Com:  0.625D+00 0.201D+01
 Coeff:      0.194D-06-0.128D-02-0.638D-04 0.177D-01 0.307D-01 0.452D-02
 Coeff:     -0.134D+00-0.615D-01 0.141D+00 0.275D+00-0.287D+00-0.162D+01
 Coeff:      0.625D+00 0.201D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.28D-08 MaxDP=5.92D-06 DE=-3.37D-11 OVMax= 9.38D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.91D-08    CP:  1.00D+00  1.07D+00  8.76D-01  1.26D+00  1.03D+00
                    CP:  1.37D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.10134327273     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 7.75D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2905.10134327277     IErMin=15 ErrMin= 7.75D-08
 ErrMax= 7.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 4.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.277D-04-0.156D-02-0.610D-03 0.123D-01 0.283D-01 0.203D-01
 Coeff-Com: -0.576D-01-0.934D-01 0.562D-01 0.198D+00 0.216D+00-0.527D+00
 Coeff-Com: -0.997D+00 0.943D+00 0.120D+01
 Coeff:      0.277D-04-0.156D-02-0.610D-03 0.123D-01 0.283D-01 0.203D-01
 Coeff:     -0.576D-01-0.934D-01 0.562D-01 0.198D+00 0.216D+00-0.527D+00
 Coeff:     -0.997D+00 0.943D+00 0.120D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.31D-08 MaxDP=5.37D-06 DE= 3.64D-11 OVMax= 7.19D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.88D-08    CP:  1.00D+00  1.07D+00  8.75D-01  1.26D+00  1.04D+00
                    CP:  1.35D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.79D+00  3.00D+00  3.00D+00  3.00D+00  2.08D+00
 E= -2905.10134327287     Delta-E=       -0.000000000140 Rises=F Damp=F
 DIIS: error= 1.70D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10134327287     IErMin=16 ErrMin= 1.70D-08
 ErrMax= 1.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-13 BMatP= 1.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.762D-05-0.153D-03-0.154D-03-0.365D-03 0.109D-02 0.445D-02
 Coeff-Com:  0.102D-01-0.968D-02-0.145D-01-0.310D-02 0.108D+00 0.215D+00
 Coeff-Com: -0.378D+00-0.198D+00 0.300D+00 0.965D+00
 Coeff:      0.762D-05-0.153D-03-0.154D-03-0.365D-03 0.109D-02 0.445D-02
 Coeff:      0.102D-01-0.968D-02-0.145D-01-0.310D-02 0.108D+00 0.215D+00
 Coeff:     -0.378D+00-0.198D+00 0.300D+00 0.965D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.77D-09 MaxDP=1.16D-06 DE=-1.40D-10 OVMax= 1.72D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.31D-09    CP:  1.00D+00  1.07D+00  8.75D-01  1.26D+00  1.04D+00
                    CP:  1.34D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.82D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  1.23D+00
 E= -2905.10134327266     Delta-E=        0.000000000217 Rises=F Damp=F
 DIIS: error= 9.10D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2905.10134327287     IErMin=17 ErrMin= 9.10D-09
 ErrMax= 9.10D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-13 BMatP= 2.50D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.313D-05 0.330D-03 0.739D-04-0.345D-02-0.684D-02-0.254D-02
 Coeff-Com:  0.214D-01 0.188D-01-0.235D-01-0.546D-01 0.108D-02 0.255D+00
 Coeff-Com:  0.524D-01-0.349D+00-0.147D+00 0.528D+00 0.710D+00
 Coeff:     -0.313D-05 0.330D-03 0.739D-04-0.345D-02-0.684D-02-0.254D-02
 Coeff:      0.214D-01 0.188D-01-0.235D-01-0.546D-01 0.108D-02 0.255D+00
 Coeff:      0.524D-01-0.349D+00-0.147D+00 0.528D+00 0.710D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.28D-09 MaxDP=2.01D-07 DE= 2.17D-10 OVMax= 4.90D-07

 Error on total polarization charges =  0.01634
 SCF Done:  E(UBHandHLYP) =  -2905.10134327     A.U. after   17 cycles
            NFock= 17  Conv=0.23D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900695965282D+03 PE=-1.118733492264D+04 EE= 3.225119367417D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul 21 23:26:53 2021, MaxMem=  4294967296 cpu:      7568.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.89587750D+02


 **** Warning!!: The largest beta MO coefficient is  0.89257665D+02

 Leave Link  801 at Wed Jul 21 23:26:53 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Jul 21 23:26:54 2021, MaxMem=  4294967296 cpu:        19.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 23:26:55 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 23:41:12 2021, MaxMem=  4294967296 cpu:     13694.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.07D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.28D+01 6.07D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.22D-01 8.01D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.14D-03 3.98D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.84D-05 6.35D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.76D-07 5.68D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.02D-09 4.25D-06.
     34 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.90D-11 5.56D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.60D-13 3.36D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 5.65D-15 3.80D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.47D-16 1.69D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 6.39D-15 4.13D-09.
      3 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 1.18D-15 1.80D-09.
      3 vectors produced by pass 13 Test12= 8.78D-14 1.00D-09 XBig12= 1.88D-15 2.34D-09.
      2 vectors produced by pass 14 Test12= 8.78D-14 1.00D-09 XBig12= 4.61D-16 1.26D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.07D-15
 Solved reduced A of dimension   879 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 01:06:05 2021, MaxMem=  4294967296 cpu:     81443.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Thu Jul 22 01:06:24 2021, MaxMem=  4294967296 cpu:       295.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 01:06:24 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 01:16:10 2021, MaxMem=  4294967296 cpu:      9373.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.34347108D-04-3.16327072D+00 4.16756652D+00
 Polarizability= 2.46876637D+02-2.51097692D-01 2.03477850D+02
                -2.99813837D-01 1.20937707D+00 2.00542643D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000074660   -0.000034506    0.000108834
      2        6           0.000025602    0.000070969   -0.000119342
      3        6           0.000023289   -0.000015410   -0.000061831
      4        1          -0.000005983   -0.000006485   -0.000024449
      5        1          -0.000000348   -0.000012448   -0.000009478
      6        1           0.000002585   -0.000001398    0.000002411
      7        6          -0.000018061    0.000111604    0.000100554
      8        1           0.000147486   -0.000012197    0.000088377
      9        1           0.000016597    0.000010562    0.000038558
     10        1          -0.000019205    0.000015285    0.000026205
     11        6           0.000117992    0.000051652   -0.000002122
     12        8          -0.000145856   -0.000203875   -0.000160178
     13        7          -0.000189337   -0.000107158    0.000050104
     14        1           0.000006827    0.000068980    0.000006708
     15        1           0.000025675   -0.000078880   -0.000109952
     16       29           0.000049370   -0.000113311    0.000166258
     17        1          -0.000022755    0.000017113   -0.000001980
     18        1           0.000003920   -0.000001568   -0.000013135
     19        1          -0.000001978    0.000002087   -0.000001493
     20        6           0.000007436   -0.000012030    0.000011068
     21        6           0.000016924    0.000038632    0.000002953
     22        1          -0.000006064    0.000020887    0.000003225
     23        6          -0.000045971   -0.000008354    0.000001981
     24        1           0.000016466   -0.000000219    0.000004389
     25        8           0.000012981    0.000004744   -0.000027800
     26        6           0.000003779   -0.000010672   -0.000040226
     27        1           0.000002354   -0.000000814    0.000006316
     28        7          -0.000081249    0.000251327   -0.000255736
     29        6           0.000083663   -0.000068474    0.000056794
     30        8          -0.000070791    0.000099317   -0.000026849
     31        1          -0.000007479    0.000020091   -0.000012158
     32        1          -0.000001341    0.000004506    0.000007821
     33       17          -0.000006858    0.000030685    0.000008050
     34        1           0.000015725    0.000001668    0.000035670
     35        1           0.000070497    0.000075151    0.000003609
     36        8          -0.000112872   -0.000029905    0.000010334
     37        1          -0.000004480    0.000010774    0.000010755
     38        1          -0.000024701   -0.000029016   -0.000002144
     39        1           0.000019745    0.000061107    0.000074821
     40        1           0.000021757   -0.000220422    0.000043077
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000255736 RMS     0.000069882
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 01:16:10 2021, MaxMem=  4294967296 cpu:         5.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000285763 RMS     0.000055049
 Search for a local minimum.
 Step number   4 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .55049D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  0
     Eigenvalues ---    0.00079   0.00092   0.00128   0.00214   0.00220
     Eigenvalues ---    0.00240   0.00257   0.00292   0.00312   0.00335
     Eigenvalues ---    0.00688   0.00823   0.00915   0.01209   0.01299
     Eigenvalues ---    0.01634   0.01731   0.01968   0.02021   0.02666
     Eigenvalues ---    0.03005   0.03169   0.03489   0.03562   0.03844
     Eigenvalues ---    0.03907   0.04107   0.04271   0.04483   0.04588
     Eigenvalues ---    0.04602   0.04717   0.04727   0.04776   0.04795
     Eigenvalues ---    0.04853   0.04860   0.04898   0.04907   0.04983
     Eigenvalues ---    0.05035   0.05057   0.05089   0.05211   0.05461
     Eigenvalues ---    0.05689   0.05811   0.05872   0.06348   0.07947
     Eigenvalues ---    0.08196   0.09278   0.09505   0.12666   0.12695
     Eigenvalues ---    0.12879   0.13029   0.13168   0.13725   0.13912
     Eigenvalues ---    0.14361   0.14576   0.15217   0.15287   0.15743
     Eigenvalues ---    0.15872   0.16146   0.16186   0.17687   0.17792
     Eigenvalues ---    0.18808   0.19382   0.19460   0.19528   0.21279
     Eigenvalues ---    0.21419   0.23851   0.24744   0.27478   0.27715
     Eigenvalues ---    0.30507   0.30607   0.31417   0.31662   0.31982
     Eigenvalues ---    0.32235   0.34097   0.34357   0.34986   0.34998
     Eigenvalues ---    0.35026   0.35058   0.35191   0.35193   0.35315
     Eigenvalues ---    0.35320   0.35560   0.35642   0.36071   0.36141
     Eigenvalues ---    0.36195   0.36231   0.36939   0.37155   0.46758
     Eigenvalues ---    0.46960   0.47795   0.47823   0.49870   0.50344
     Eigenvalues ---    0.54969   0.55010   0.80649   0.81538
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3
 RFO step:  Lambda=-3.24660261D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.17D-04 SmlDif=  1.00D-05
 RMS Error=  0.3924027484D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.83944    0.16056
 Iteration  1 RMS(Cart)=  0.02811928 RMS(Int)=  0.00028507
 Iteration  2 RMS(Cart)=  0.00046383 RMS(Int)=  0.00004239
 Iteration  3 RMS(Cart)=  0.00000028 RMS(Int)=  0.00004239
 ITry= 1 IFail=0 DXMaxC= 1.07D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91881   0.00026   0.00027   0.00011   0.00037   2.91918
    R2        2.85218   0.00015  -0.00002   0.00064   0.00074   2.85291
    R3        2.78955   0.00008   0.00019   0.00049   0.00075   2.79030
    R4        2.05201  -0.00005  -0.00014   0.00000  -0.00014   2.05187
    R5        2.88021   0.00001  -0.00010   0.00038   0.00028   2.88049
    R6        2.88363  -0.00009   0.00009  -0.00060  -0.00051   2.88312
    R7        2.05547   0.00003   0.00001   0.00015   0.00016   2.05563
    R8        2.05224  -0.00002  -0.00002  -0.00005  -0.00007   2.05217
    R9        2.05081   0.00000   0.00001  -0.00004  -0.00003   2.05078
   R10        2.04744   0.00000   0.00002  -0.00012  -0.00011   2.04733
   R11        2.05332  -0.00014   0.00001  -0.00056  -0.00056   2.05276
   R12        2.05389  -0.00003   0.00012  -0.00002   0.00009   2.05398
   R13        2.04950   0.00000   0.00001   0.00003   0.00004   2.04954
   R14        2.29841   0.00016  -0.00001   0.00033   0.00035   2.29877
   R15        2.45058  -0.00008   0.00006  -0.00027  -0.00021   2.45037
   R16        3.81092   0.00004   0.00090   0.00193   0.00274   3.81366
   R17        1.90391  -0.00001   0.00001   0.00012   0.00013   1.90404
   R18        1.90806  -0.00006  -0.00002   0.00004   0.00002   1.90808
   R19        3.89459   0.00004  -0.00245  -0.00491  -0.00743   3.88716
   R20        3.87273  -0.00002   0.00139   0.00115   0.00262   3.87535
   R21        3.84330  -0.00001  -0.00196  -0.00743  -0.00933   3.83397
   R22        4.60471   0.00002   0.00248   0.01063   0.01310   4.61782
   R23        2.05554   0.00001  -0.00001   0.00001   0.00000   2.05555
   R24        2.05231  -0.00001   0.00001  -0.00001   0.00001   2.05231
   R25        2.04720   0.00000   0.00001   0.00003   0.00004   2.04724
   R26        2.88067   0.00000   0.00001   0.00001   0.00002   2.88069
   R27        2.05078   0.00000   0.00000   0.00000   0.00000   2.05078
   R28        2.88312   0.00000  -0.00001  -0.00010  -0.00011   2.88301
   R29        2.91700   0.00005  -0.00003  -0.00001  -0.00004   2.91696
   R30        2.05356  -0.00001  -0.00004  -0.00009  -0.00013   2.05343
   R31        2.05327   0.00001   0.00002   0.00002   0.00004   2.05331
   R32        2.04954   0.00000  -0.00001   0.00001  -0.00001   2.04954
   R33        2.45137   0.00000  -0.00016  -0.00035  -0.00051   2.45086
   R34        1.81680  -0.00001   0.00001   0.00000   0.00001   1.81682
   R35        2.78868   0.00001  -0.00013   0.00017   0.00002   2.78869
   R36        2.85390   0.00000  -0.00005  -0.00002  -0.00018   2.85371
   R37        2.05247   0.00002  -0.00002   0.00012   0.00010   2.05257
   R38        1.90888   0.00004  -0.00001  -0.00010  -0.00012   1.90876
   R39        1.90408   0.00004  -0.00001   0.00003   0.00002   1.90409
   R40        2.29764  -0.00003   0.00017   0.00031   0.00042   2.29806
   R41        1.81693  -0.00002  -0.00001  -0.00003  -0.00004   1.81689
    A1        2.00113   0.00020  -0.00116   0.00400   0.00280   2.00393
    A2        1.96196   0.00003  -0.00077   0.00125   0.00042   1.96237
    A3        1.89505  -0.00012   0.00046  -0.00250  -0.00200   1.89304
    A4        1.87460  -0.00017   0.00021  -0.00070  -0.00036   1.87424
    A5        1.83855  -0.00001   0.00070  -0.00140  -0.00074   1.83781
    A6        1.88566   0.00008   0.00074  -0.00106  -0.00033   1.88533
    A7        1.97209  -0.00013   0.00029  -0.00035  -0.00006   1.97203
    A8        1.96115   0.00029  -0.00044   0.00262   0.00218   1.96333
    A9        1.81103  -0.00005  -0.00007  -0.00079  -0.00086   1.81017
   A10        1.95020  -0.00011  -0.00001  -0.00121  -0.00122   1.94898
   A11        1.86902   0.00009   0.00008  -0.00019  -0.00010   1.86892
   A12        1.89075  -0.00010   0.00017  -0.00019  -0.00002   1.89073
   A13        1.94246   0.00000   0.00015   0.00046   0.00060   1.94307
   A14        1.90597   0.00000  -0.00014  -0.00030  -0.00045   1.90552
   A15        1.95364   0.00000   0.00000   0.00004   0.00004   1.95368
   A16        1.88283   0.00001   0.00006  -0.00001   0.00005   1.88288
   A17        1.89185   0.00000   0.00000  -0.00014  -0.00014   1.89171
   A18        1.88490  -0.00001  -0.00006  -0.00006  -0.00012   1.88478
   A19        1.96740  -0.00001   0.00010   0.00075   0.00085   1.96825
   A20        1.94089   0.00000  -0.00021   0.00000  -0.00021   1.94068
   A21        1.91575  -0.00001   0.00006  -0.00073  -0.00067   1.91508
   A22        1.88367   0.00004  -0.00033   0.00038   0.00004   1.88371
   A23        1.87572  -0.00003   0.00060  -0.00067  -0.00007   1.87565
   A24        1.87703   0.00001  -0.00021   0.00026   0.00004   1.87707
   A25        2.13866   0.00010   0.00032  -0.00002   0.00041   2.13907
   A26        2.01243   0.00001  -0.00044   0.00050   0.00001   2.01244
   A27        2.13183  -0.00011   0.00013  -0.00055  -0.00047   2.13136
   A28        2.02655  -0.00005  -0.00080  -0.00101  -0.00193   2.02463
   A29        1.90976   0.00000   0.00049   0.00051   0.00100   1.91075
   A30        1.92353  -0.00009  -0.00022  -0.00060  -0.00082   1.92271
   A31        1.97096   0.00013   0.00057   0.00108   0.00163   1.97259
   A32        1.85065   0.00003   0.00033   0.00077   0.00110   1.85175
   A33        1.97872  -0.00005   0.00113   0.00334   0.00449   1.98321
   A34        1.82437  -0.00004  -0.00249  -0.00547  -0.00797   1.81641
   A35        1.40430  -0.00001   0.00071   0.00055   0.00147   1.40577
   A36        2.84366   0.00002  -0.00520  -0.00405  -0.00925   2.83442
   A37        1.58701   0.00002   0.00016   0.00275   0.00313   1.59014
   A38        1.75292   0.00001   0.00309   0.00601   0.00909   1.76200
   A39        1.78073   0.00002   0.00071   0.00141   0.00188   1.78261
   A40        2.73889   0.00004   0.01053   0.02825   0.03876   2.77765
   A41        1.74669  -0.00002  -0.00899  -0.01540  -0.02436   1.72234
   A42        1.40132  -0.00001  -0.00025   0.00146   0.00105   1.40238
   A43        1.67154  -0.00003   0.00254  -0.00107   0.00146   1.67300
   A44        1.78948  -0.00002  -0.00180  -0.01330  -0.01509   1.77439
   A45        1.89168   0.00000   0.00001   0.00004   0.00005   1.89173
   A46        1.94241  -0.00001  -0.00014  -0.00017  -0.00031   1.94210
   A47        1.88267   0.00000  -0.00002  -0.00004  -0.00006   1.88260
   A48        1.95375   0.00001   0.00002   0.00000   0.00002   1.95376
   A49        1.88499   0.00000   0.00002   0.00002   0.00004   1.88503
   A50        1.90614   0.00000   0.00012   0.00016   0.00028   1.90642
   A51        1.86873   0.00000  -0.00004  -0.00017  -0.00021   1.86853
   A52        1.88975  -0.00001   0.00001  -0.00027  -0.00027   1.88948
   A53        1.80965   0.00001   0.00016   0.00024   0.00041   1.81006
   A54        1.94946   0.00000   0.00019   0.00036   0.00055   1.95000
   A55        1.97294  -0.00004  -0.00024  -0.00062  -0.00086   1.97208
   A56        1.96343   0.00005  -0.00008   0.00042   0.00035   1.96378
   A57        1.94132   0.00001  -0.00003   0.00005   0.00002   1.94134
   A58        1.96858  -0.00001  -0.00019  -0.00066  -0.00085   1.96773
   A59        1.91510   0.00000   0.00011   0.00005   0.00015   1.91525
   A60        1.88454   0.00000   0.00003   0.00005   0.00008   1.88461
   A61        1.87780  -0.00001   0.00006   0.00010   0.00016   1.87796
   A62        1.87302   0.00001   0.00003   0.00046   0.00050   1.87352
   A63        1.93037   0.00001   0.00009   0.00030   0.00038   1.93075
   A64        1.96256   0.00002   0.00042   0.00080   0.00125   1.96380
   A65        2.01199   0.00004  -0.00018   0.00094   0.00077   2.01276
   A66        1.89458  -0.00003   0.00005  -0.00046  -0.00042   1.89416
   A67        1.87298  -0.00003  -0.00026   0.00008  -0.00023   1.87276
   A68        1.88026   0.00000  -0.00025  -0.00041  -0.00067   1.87960
   A69        1.83322   0.00000   0.00021  -0.00117  -0.00094   1.83228
   A70        1.97428   0.00002  -0.00065  -0.00169  -0.00222   1.97207
   A71        1.79171   0.00003   0.00098   0.00435   0.00531   1.79702
   A72        2.00350  -0.00005  -0.00025  -0.00331  -0.00363   1.99987
   A73        1.92279   0.00002   0.00006   0.00124   0.00128   1.92407
   A74        1.91026  -0.00004   0.00003  -0.00107  -0.00112   1.90914
   A75        1.85313   0.00003  -0.00007   0.00124   0.00120   1.85433
   A76        2.01284   0.00001   0.00033   0.00056   0.00092   2.01376
   A77        2.13258  -0.00002  -0.00005  -0.00027  -0.00029   2.13229
   A78        2.13727   0.00001  -0.00027  -0.00029  -0.00061   2.13665
   A79        2.01691   0.00001   0.00052   0.00118   0.00185   2.01876
   A80        1.93151  -0.00001   0.00005  -0.00019  -0.00014   1.93137
    D1       -1.36264   0.00007   0.00052   0.01142   0.01198  -1.35066
    D2        0.86378   0.00006   0.00037   0.01170   0.01211   0.87589
    D3        2.90242   0.00005   0.00032   0.01227   0.01263   2.91505
    D4        2.77293   0.00011   0.00175   0.00819   0.00990   2.78283
    D5       -1.28385   0.00010   0.00161   0.00846   0.01004  -1.27381
    D6        0.75480   0.00009   0.00156   0.00904   0.01056   0.76535
    D7        0.68772   0.00009   0.00100   0.01039   0.01139   0.69911
    D8        2.91413   0.00007   0.00086   0.01066   0.01152   2.92565
    D9       -1.33041   0.00006   0.00081   0.01124   0.01204  -1.31837
   D10       -2.24337  -0.00001   0.00927  -0.01249  -0.00323  -2.24660
   D11        0.92248   0.00002   0.00854  -0.00932  -0.00077   0.92171
   D12       -0.04948   0.00004   0.00761  -0.00854  -0.00096  -0.05044
   D13        3.11638   0.00007   0.00688  -0.00537   0.00150   3.11788
   D14        1.95757   0.00004   0.00888  -0.01072  -0.00185   1.95572
   D15       -1.15976   0.00007   0.00815  -0.00756   0.00061  -1.15915
   D16       -1.72388   0.00013  -0.00983   0.01568   0.00584  -1.71804
   D17        0.30462   0.00011  -0.00927   0.01656   0.00729   0.31190
   D18        2.33767   0.00009  -0.01218   0.01000  -0.00219   2.33548
   D19        2.34224  -0.00002  -0.00796   0.01017   0.00220   2.34444
   D20       -1.91245  -0.00004  -0.00741   0.01105   0.00365  -1.90880
   D21        0.12061  -0.00006  -0.01031   0.00449  -0.00584   0.11477
   D22        0.36679   0.00004  -0.00924   0.01264   0.00339   0.37018
   D23        2.39528   0.00003  -0.00868   0.01353   0.00483   2.40012
   D24       -1.85485   0.00000  -0.01159   0.00696  -0.00465  -1.85950
   D25       -0.92129   0.00009  -0.00031   0.00559   0.00528  -0.91601
   D26       -2.99807   0.00008  -0.00038   0.00551   0.00512  -2.99295
   D27        1.19881   0.00009  -0.00021   0.00576   0.00555   1.20436
   D28        3.12975  -0.00010   0.00006   0.00331   0.00337   3.13312
   D29        1.05297  -0.00011  -0.00002   0.00323   0.00322   1.05619
   D30       -1.03333  -0.00011   0.00016   0.00348   0.00364  -1.02969
   D31        1.06194   0.00002  -0.00019   0.00434   0.00415   1.06608
   D32       -1.01485   0.00001  -0.00027   0.00426   0.00400  -1.01085
   D33       -3.10115   0.00002  -0.00009   0.00451   0.00442  -3.09673
   D34        0.90389   0.00006  -0.00261   0.00499   0.00238   0.90627
   D35       -1.21424   0.00002  -0.00210   0.00397   0.00188  -1.21236
   D36        2.99406   0.00001  -0.00174   0.00412   0.00239   2.99645
   D37       -3.14131   0.00003  -0.00259   0.00568   0.00309  -3.13822
   D38        1.02375  -0.00001  -0.00208   0.00467   0.00259   1.02634
   D39       -1.05114  -0.00001  -0.00172   0.00482   0.00310  -1.04804
   D40       -1.08649   0.00002  -0.00239   0.00463   0.00224  -1.08425
   D41        3.07857  -0.00002  -0.00187   0.00361   0.00174   3.08031
   D42        1.00369  -0.00003  -0.00151   0.00376   0.00225   1.00594
   D43       -0.05119   0.00002  -0.00067   0.00854   0.00793  -0.04327
   D44        3.06450  -0.00002   0.00010   0.00517   0.00531   3.06980
   D45        3.11920  -0.00002   0.00079  -0.00292  -0.00214   3.11707
   D46        0.00177   0.00000   0.00006   0.00023   0.00030   0.00207
   D47        0.09483  -0.00004  -0.00444  -0.00406  -0.00855   0.08628
   D48       -1.64944  -0.00009  -0.00689  -0.00910  -0.01591  -1.66534
   D49       -2.67120  -0.00008  -0.01562  -0.03331  -0.04885  -2.72005
   D50        1.81567  -0.00007  -0.01401  -0.02065  -0.03463   1.78104
   D51       -0.11838   0.00004   0.00840  -0.00090   0.00753  -0.11086
   D52        2.72310   0.00006   0.00326  -0.00480  -0.00150   2.72160
   D53        1.09210   0.00005  -0.00226  -0.02193  -0.02426   1.06784
   D54       -1.84649   0.00003   0.00388  -0.00934  -0.00544  -1.85194
   D55       -2.30313  -0.00002   0.00631  -0.00524   0.00109  -2.30205
   D56        0.53835   0.00000   0.00117  -0.00914  -0.00794   0.53041
   D57       -1.09265  -0.00002  -0.00435  -0.02627  -0.03070  -1.12335
   D58        2.25194  -0.00004   0.00178  -0.01368  -0.01189   2.24006
   D59        1.97267  -0.00002   0.00687  -0.00452   0.00237   1.97504
   D60       -1.46903   0.00000   0.00173  -0.00843  -0.00666  -1.47569
   D61       -3.10003  -0.00001  -0.00379  -0.02555  -0.02942  -3.12945
   D62        0.24456  -0.00003   0.00234  -0.01296  -0.01061   0.23396
   D63       -0.86762   0.00003  -0.00587  -0.02847  -0.03436  -0.90197
   D64       -2.93917  -0.00002  -0.00622  -0.03177  -0.03804  -2.97720
   D65        1.34169  -0.00004  -0.00663  -0.03439  -0.04103   1.30066
   D66       -2.55530  -0.00001  -0.00733  -0.03263  -0.03992  -2.59523
   D67        1.65633  -0.00006  -0.00768  -0.03593  -0.04360   1.61273
   D68       -0.34600  -0.00009  -0.00809  -0.03854  -0.04660  -0.39260
   D69        0.17817   0.00003   0.00349  -0.00340   0.00011   0.17828
   D70       -1.89338  -0.00002   0.00314  -0.00671  -0.00357  -1.89695
   D71        2.38747  -0.00004   0.00273  -0.00932  -0.00657   2.38091
   D72        1.95433   0.00002   0.00126  -0.01667  -0.01538   1.93894
   D73       -0.11722  -0.00003   0.00090  -0.01997  -0.01906  -0.13629
   D74       -2.11955  -0.00006   0.00050  -0.02258  -0.02206  -2.14161
   D75        2.75608  -0.00002  -0.00873  -0.00115  -0.00984   2.74623
   D76        1.58036  -0.00002   0.00079   0.01752   0.01842   1.59877
   D77       -0.12866  -0.00003  -0.00278   0.00614   0.00333  -0.12533
   D78       -1.76600   0.00000  -0.00564   0.00486  -0.00075  -1.76675
   D79       -1.06945   0.00000   0.00075   0.00223   0.00298  -1.06647
   D80       -3.13545   0.00001   0.00066   0.00247   0.00313  -3.13232
   D81        0.91238  -0.00001   0.00080   0.00210   0.00291   0.91528
   D82        3.09382   0.00000   0.00083   0.00231   0.00313   3.09695
   D83        1.02782   0.00001   0.00074   0.00254   0.00328   1.03110
   D84       -1.20754  -0.00001   0.00088   0.00217   0.00306  -1.20449
   D85        1.00721  -0.00001   0.00071   0.00218   0.00289   1.01010
   D86       -1.05878   0.00001   0.00062   0.00241   0.00303  -1.05575
   D87        2.98904  -0.00002   0.00077   0.00205   0.00281   2.99185
   D88       -3.08423   0.00002   0.00073   0.00306   0.00379  -3.08044
   D89        1.07855   0.00002   0.00084   0.00344   0.00428   1.08283
   D90       -1.00854   0.00001   0.00085   0.00325   0.00410  -1.00444
   D91       -1.03082   0.00001   0.00080   0.00289   0.00369  -1.02713
   D92        3.13196   0.00001   0.00091   0.00327   0.00418   3.13614
   D93        1.04487   0.00001   0.00092   0.00308   0.00400   1.04887
   D94        1.20961  -0.00001   0.00056   0.00270   0.00327   1.21287
   D95       -0.91080  -0.00001   0.00068   0.00308   0.00376  -0.90704
   D96       -2.99789  -0.00002   0.00069   0.00289   0.00358  -2.99431
   D97       -0.76603   0.00002   0.00180   0.00450   0.00630  -0.75974
   D98       -2.92062   0.00001   0.00196   0.00296   0.00494  -2.91569
   D99        1.31252   0.00001   0.00178   0.00418   0.00595   1.31847
   D100      -2.78341   0.00003   0.00186   0.00485   0.00671  -2.77670
   D101       1.34518   0.00003   0.00202   0.00332   0.00535   1.35053
   D102      -0.70486   0.00003   0.00184   0.00453   0.00636  -0.69849
   D103       1.27171   0.00003   0.00187   0.00452   0.00639   1.27810
   D104      -0.88288   0.00002   0.00203   0.00298   0.00503  -0.87786
   D105      -2.93292   0.00002   0.00185   0.00420   0.00604  -2.92688
   D106      -3.10695  -0.00001  -0.00017  -0.00055  -0.00073  -3.10768
   D107       0.00146   0.00000   0.00013  -0.00048  -0.00034   0.00112
   D108      -2.42286  -0.00006  -0.00342  -0.00090  -0.00434  -2.42720
   D109      -0.42893   0.00000  -0.00255   0.00427   0.00173  -0.42720
   D110       1.60244   0.00002  -0.00258   0.00586   0.00327   1.60571
   D111      -0.19254  -0.00002  -0.00356   0.00095  -0.00263  -0.19517
   D112       1.80139   0.00004  -0.00269   0.00612   0.00345   1.80483
   D113      -2.45043   0.00006  -0.00272   0.00771   0.00498  -2.44544
   D114       1.77342  -0.00004  -0.00356  -0.00054  -0.00413   1.76929
   D115      -2.51583   0.00002  -0.00269   0.00462   0.00194  -2.51389
   D116      -0.48446   0.00004  -0.00272   0.00621   0.00348  -0.48099
   D117      -0.87619   0.00003   0.00209   0.00688   0.00897  -0.86722
   D118       2.29869   0.00002   0.00179   0.00680   0.00857   2.30726
   D119      -3.07743   0.00000   0.00188   0.00507   0.00694  -3.07049
   D120       0.09744  -0.00001   0.00158   0.00499   0.00654   0.10398
   D121       1.20805   0.00001   0.00219   0.00604   0.00823   1.21629
   D122      -1.90025   0.00000   0.00188   0.00597   0.00783  -1.89242
   D123      -3.05501   0.00002   0.00112  -0.00811  -0.00698  -3.06199
   D124       0.05103   0.00004   0.00145  -0.00802  -0.00653   0.04450
         Item               Value     Threshold  Converged?
 Maximum Force            0.000286     0.000450     YES
 RMS     Force            0.000055     0.000300     YES
 Maximum Displacement     0.107300     0.001800     NO 
 RMS     Displacement     0.028200     0.001200     NO 
 Predicted change in Energy=-1.809032D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 01:16:11 2021, MaxMem=  4294967296 cpu:         9.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.810629   -0.396694    0.902493
      2          6           0        4.080089    0.483247    0.880897
      3          6           0        5.364911   -0.321306    1.040239
      4          1           0        5.322755   -0.963786    1.914741
      5          1           0        6.199217    0.360873    1.167856
      6          1           0        5.566586   -0.937933    0.172566
      7          6           0        4.135676    1.397673   -0.339118
      8          1           0        3.229369    1.982497   -0.467882
      9          1           0        4.298409    0.827772   -1.250230
     10          1           0        4.960814    2.094145   -0.237281
     11          6           0        2.535334   -1.143409   -0.380400
     12          8           0        1.456688   -1.105341   -0.941501
     13          7           0        1.595835    0.374678    1.233404
     14          1           0        1.380064    0.258718    2.210749
     15          1           0        1.762623    1.361365    1.098664
     16         29           0        0.014490   -0.040313   -0.014941
     17          1           0       -3.986306    1.140614    1.720192
     18          1           0       -5.254434   -0.963829    1.961476
     19          1           0       -5.548103   -0.996040    0.227075
     20          6           0       -5.343206   -0.348429    1.071039
     21          6           0       -4.090655    0.492572    0.852812
     22          1           0       -4.377882    0.772470   -1.279814
     23          6           0       -4.209545    1.371159   -0.388750
     24          1           0       -3.326981    1.982220   -0.557014
     25          8           0       -3.506791   -1.837074   -0.840872
     26          6           0       -2.793430   -0.343949    0.862988
     27          1           0       -6.196347    0.308914    1.204338
     28          7           0       -1.596847    0.472229    1.145426
     29          6           0       -2.517464   -1.123224   -0.400751
     30          8           0       -1.432476   -1.111973   -0.949859
     31          1           0       -3.248142   -2.325933   -1.627282
     32          1           0       -5.053224    2.044237   -0.281698
     33         17           0        0.036155    2.016606   -1.334036
     34          1           0        3.979202    1.103354    1.768915
     35          1           0        2.937437   -1.164732    1.659462
     36          8           0        3.521218   -1.856028   -0.829389
     37          1           0        3.267214   -2.318123   -1.633348
     38          1           0       -2.872904   -1.094567    1.644030
     39          1           0       -1.762590    1.435379    0.890244
     40          1           0       -1.417032    0.470235    2.136853
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544762   0.000000
     3  C    2.559104   1.524291   0.000000
     4  H    2.767131   2.169552   1.085961   0.000000
     5  H    3.482363   2.141967   1.085228   1.755204   0.000000
     6  H    2.901901   2.175123   1.083401   1.759344   1.754343
     7  C    2.552861   1.525681   2.523596   3.473546   2.757558
     8  H    2.777376   2.188762   3.484606   4.328942   3.758363
     9  H    2.889121   2.169807   2.775618   3.778360   3.110981
    10  H    3.482336   2.149650   2.762202   3.756746   2.551918
    11  C    1.509697   2.573547   3.271173   3.615197   4.252528
    12  O    2.394922   3.567489   4.451541   4.808808   5.393584
    13  N    1.476564   2.511487   3.837661   4.018163   4.603869
    14  H    2.046367   3.018121   4.193510   4.138472   4.931763
    15  H    2.056106   2.487803   3.976340   4.329763   4.548531
    16  Cu   2.964303   4.195919   5.460712   5.723125   6.309580
    17  H    7.016429   8.136540   9.489195   9.545940  10.230246
    18  H    8.154038   9.507629  10.678577  10.577292  11.557282
    19  H    8.407367   9.763086  10.964050  11.001128  11.862791
    20  C    8.155720   9.461835  10.708196  10.716959  11.564601
    21  C    6.958519   8.170798   9.492379   9.584413  10.295536
    22  H    7.602901   8.734391  10.074771  10.359639  10.864415
    23  C    7.353602   8.433174   9.827342  10.080812  10.572890
    24  H    6.742377   7.692801   9.132713   9.466068   9.815925
    25  O    6.709979   8.118444   9.194740   9.290690  10.152465
    26  C    5.604447   6.923138   8.160298   8.207487   9.025376
    27  H    9.039614  10.283003  11.579586  11.610950  12.395727
    28  N    4.498876   5.683106   7.007627   7.108788   7.796891
    29  C    5.533071   6.910216   8.053035   8.176549   8.980178
    30  O    4.684738   6.023683   7.126718   7.339008   8.055850
    31  H    6.843276   8.239261   9.236822   9.373454  10.211968
    32  H    8.318692   9.338400  10.764797  11.024222  11.469627
    33  Cl   4.303927   4.859066   6.284796   6.883708   6.854506
    34  H    2.089592   1.087790   2.116794   2.469710   2.416819
    35  H    1.085802   2.151198   2.643377   2.407341   3.634330
    36  O    2.373606   2.951207   3.041396   3.401747   4.009404
    37  H    3.214163   3.850956   3.941533   4.318381   4.860083
    38  H    5.774033   7.170494   8.296029   8.201172   9.200458
    39  H    4.926558   5.919759   7.342324   7.550344   8.038781
    40  H    4.488689   5.638788   6.915479   6.894235   7.678421
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786464   0.000000
     8  H    3.794953   1.086274   0.000000
     9  H    2.598141   1.086920   1.757357   0.000000
    10  H    3.119044   1.084572   1.750298   1.751728   0.000000
    11  C    3.088119   3.003314   3.203221   2.783988   4.047863
    12  O    4.261507   3.715498   3.591860   3.450741   4.797035
    13  N    4.314532   3.157552   2.854451   3.698328   4.054944
    14  H    4.807612   3.923320   3.683260   4.562776   4.709927
    15  H    4.540327   2.774873   2.234103   3.497462   3.542619
    16  Cu   5.627314   4.376879   3.825228   4.542188   5.391797
    17  H    9.898144   8.382925   7.586989   8.806689   9.208251
    18  H   10.967924   9.952065   9.303630  10.236293  10.887472
    19  H   11.114975   9.991297   9.295088  10.122377  10.963677
    20  C   10.962588   9.740976   9.016126   9.986614  10.670084
    21  C    9.786286   8.361366   7.585965   8.655145   9.256481
    22  H   10.194476   8.588158   7.745558   8.676517   9.489201
    23  C   10.060801   8.345411   7.464411   8.568704   9.200062
    24  H    9.389096   7.488686   6.556956   7.743375   8.294716
    25  O    9.173968   8.314003   7.752683   8.257731   9.355167
    26  C    8.409481   7.245055   6.592244   7.492182   8.202634
    27  H   11.873744  10.503255   9.718093  10.790460  11.390679
    28  N    7.365445   5.993508   5.308110   6.373352   6.895318
    29  C    8.106473   7.114984   6.532695   7.140317   8.142656
    30  O    7.090627   6.138049   5.616123   6.057711   7.187567
    31  H    9.103045   8.369311   7.865426   8.187700   9.426354
    32  H   11.039930   9.211798   8.284915   9.480025  10.014261
    33  Cl   6.448630   4.263686   3.308777   4.425738   5.045905
    34  H    3.038909   2.134224   2.517618   3.048455   2.443370
    35  H    3.028981   3.463528   3.809970   3.780030   4.279250
    36  O    2.455676   3.347312   3.866541   2.825582   4.245810
    37  H    3.233166   4.029441   4.455903   3.332685   4.928021
    38  H    8.568240   7.698333   7.153058   7.968679   8.664546
    39  H    7.737215   6.025139   5.202259   6.456510   6.849048
    40  H    7.390012   6.150052   5.537203   6.653301   6.996464
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216455   0.000000
    13  N    2.406576   2.634394   0.000000
    14  H    3.164595   3.435580   1.007575   0.000000
    15  H    3.009752   3.215666   1.009715   1.612114   0.000000
    16  Cu   2.775795   2.018101   2.056997   2.628290   2.502157
    17  H    7.222260   6.461819   5.655433   5.460432   5.786640
    18  H    8.136161   7.313443   7.017683   6.750802   7.442450
    19  H    8.107571   7.102437   7.343529   7.314976   7.730701
    20  C    8.050470   7.131745   6.978505   6.846161   7.308690
    21  C    6.935487   6.045320   5.700432   5.641582   5.922509
    22  H    7.229944   6.138634   6.493058   6.752919   6.611335
    23  C    7.198369   6.208444   6.109566   6.264076   6.154615
    24  H    6.645862   5.706518   5.479407   5.726014   5.388023
    25  O    6.099220   5.018135   5.935593   6.130749   6.462084
    26  C    5.529998   4.679679   4.463102   4.426931   4.870447
    27  H    8.992380   8.073022   7.792514   7.643127   8.028949
    28  N    4.691839   4.020953   3.195383   3.168990   3.475454
    29  C    5.052880   4.010812   4.672623   4.890851   5.171129
    30  O    4.008589   2.889183   4.018387   4.447315   4.530177
    31  H    6.033380   4.908723   6.240267   6.544554   6.792254
    32  H    8.231467   7.261827   7.020893   7.126539   6.987666
    33  Cl   4.140171   3.452326   3.423489   4.178727   3.054188
    34  H    3.428156   4.311353   2.549152   2.768419   2.330028
    35  H    2.079225   2.993519   2.085954   2.180720   2.841804
    36  O    1.296682   2.199633   3.596980   4.277748   4.142664
    37  H    1.866944   2.286372   4.273517   4.997852   4.823517
    38  H    5.774924   5.042861   4.721962   4.498921   5.274195
    39  H    5.170767   4.491580   3.538625   3.606180   3.532144
    40  H    4.955967   4.496328   3.146858   2.806055   3.461524
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.517925   0.000000
    18  H    5.702689   2.468815   0.000000
    19  H    5.649285   3.038733   1.759382   0.000000
    20  C    5.475325   2.116560   1.086037   1.083355   0.000000
    21  C    4.229560   1.087748   2.169013   2.175239   1.524397
    22  H    4.642569   3.047769   3.780085   2.601492   2.777548
    23  C    4.469279   2.133219   3.473834   2.788299   2.524510
    24  H    3.943337   2.515686   4.328634   3.797132   3.485347
    25  O    4.038555   3.956717   3.416133   2.452510   3.040376
    26  C    2.957595   2.088463   2.765406   2.901350   2.558254
    27  H    6.339014   2.417047   1.755087   1.754470   1.085227
    28  N    2.050746   2.546882   4.013246   4.314118   3.835912
    29  C    2.780708   3.432325   3.618912   3.097598   3.278916
    30  O    2.028850   4.327282   4.806785   4.282173   4.467755
    31  H    4.297495   4.875184   4.331249   3.239920   3.947246
    32  H    5.486185   2.441805   3.757762   3.122025   2.763845
    33  Cl   2.443644   5.125998   6.908959   6.534297   6.349432
    34  H    4.495449   7.965744   9.464162   9.876956   9.460549
    35  H    3.551276   7.297707   8.199897   8.607240   8.341560
    36  O    4.032033   8.476033   9.251865   9.171057   9.190348
    37  H    4.288108   8.707619   9.347478   9.105981   9.237571
    38  H    3.492947   2.498299   2.406148   3.028887   2.643375
    39  H    2.480935   2.391780   4.369978   4.547713   4.004431
    40  H    2.634413   2.687784   4.100360   4.781523   4.149821
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170009   0.000000
    23  C    1.525624   1.086628   0.000000
    24  H    2.188575   1.757932   1.086566   0.000000
    25  O    2.938828   2.785891   3.315273   3.834046   0.000000
    26  C    1.543588   2.889374   2.552220   2.777074   2.375173
    27  H    2.142718   3.113313   2.759290   3.759731   4.002731
    28  N    2.511000   3.702174   3.160374   2.858625   3.595296
    29  C    2.580145   2.797778   3.014171   3.213023   1.296941
    30  O    3.590279   3.512181   3.767346   3.649315   2.200099
    31  H    3.847683   3.316195   4.015812   4.439805   0.961418
    32  H    2.149725   1.752060   1.084568   1.749160   4.215294
    33  Cl   4.912794   4.586342   4.397287   3.451902   5.257996
    34  H    8.144624   8.901971   8.472474   7.717685   8.455601
    35  H    7.265770   8.118250   7.855270   7.352482   6.944911
    36  O    8.141642   8.337125   8.388897   7.855200   7.028044
    37  H    8.259493   8.253741   8.429813   7.945743   6.837146
    38  H    2.151268   3.781488   3.463901   3.810170   2.669806
    39  H    2.512006   3.462420   2.761800   2.200207   4.092425
    40  H    2.966062   4.531180   3.871493   3.631931   4.307855
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481752   0.000000
    28  N    1.475713   4.602776   0.000000
    29  C    1.510120   4.261632   2.404927   0.000000
    30  O    2.393423   5.417929   2.631907   1.216078   0.000000
    31  H    3.215038   4.863374   4.271346   1.866756   2.286754
    32  H    3.481438   2.554679   4.056407   4.059194   4.849527
    33  Cl   4.290184   6.942884   3.346569   4.153375   3.477423
    34  H    6.984549  10.222118   5.646182   7.202206   6.448694
    35  H    5.843876   9.263087   4.848051   5.831136   5.089938
    36  O    6.710090  10.161402   5.959468   6.098066   5.010710
    37  H    6.845470  10.223149   6.258333   6.034035   4.899902
    38  H    1.086172   3.634331   2.081293   2.075641   2.967052
    39  H    2.056546   4.585388   1.010072   2.963604   3.159739
    40  H    2.044529   4.872111   1.007603   3.192099   3.468632
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.916025   0.000000
    33  Cl   5.452544   5.197110   0.000000
    34  H    8.690722   9.309940   5.099996   0.000000
    35  H    7.100173   8.827018   5.243985   2.498293   0.000000
    36  O    6.832399   9.435734   5.234275   3.964704   2.648220
    37  H    6.515363   9.491408   5.414721   4.877379   3.504520
    38  H    3.515473   4.279523   5.197201   7.197069   5.810785
    39  H    4.763640   3.545762   2.919029   5.818116   5.426097
    40  H    5.033908   4.642064   4.068179   5.445691   4.675726
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961457   0.000000
    38  H    6.898001   7.066777   0.000000
    39  H    6.458260   6.764334   2.863846   0.000000
    40  H    6.212600   6.628085   2.193410   1.613984   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.76D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.807284   -0.349497    0.895887
      2          6           0        4.075539    0.530810    0.842207
      3          6           0        5.361782   -0.266460    1.024970
      4          1           0        5.322516   -0.879752    1.920314
      5          1           0        6.195491    0.420587    1.127992
      6          1           0        5.562227   -0.911166    0.177660
      7          6           0        4.127069    1.404503   -0.407477
      8          1           0        3.219699    1.983639   -0.553324
      9          1           0        4.288409    0.805014   -1.299653
     10          1           0        4.951533    2.104972   -0.330671
     11          6           0        2.529958   -1.138521   -0.360980
     12          8           0        1.449949   -1.120335   -0.920456
     13          7           0        1.592262    0.430893    1.204037
     14          1           0        1.378936    0.347017    2.185191
     15          1           0        1.757444    1.412794    1.036381
     16         29           0        0.008537   -0.027053   -0.026141
     17          1           0       -3.989718    1.205631    1.678583
     18          1           0       -5.254525   -0.891250    1.992275
     19          1           0       -5.552219   -0.981099    0.260591
     20          6           0       -5.346189   -0.305710    1.082211
     21          6           0       -4.095254    0.529161    0.833335
     22          1           0       -4.387847    0.738103   -1.306682
     23          6           0       -4.218203    1.366108   -0.436284
     24          1           0       -3.336836    1.972360   -0.626747
     25          8           0       -3.512319   -1.854443   -0.783863
     26          6           0       -2.796916   -0.304972    0.868040
     27          1           0       -6.199874    0.354628    1.195761
     28          7           0       -1.600742    0.521561    1.120507
     29          6           0       -2.522897   -1.125229   -0.369924
     30          8           0       -1.439215   -1.130790   -0.921693
     31          1           0       -3.254876   -2.368696   -1.554312
     32          1           0       -5.062508    2.041318   -0.349509
     33         17           0        0.024420    1.985193   -1.412506
     34          1           0        3.975924    1.179789    1.709496
     35          1           0        2.936870   -1.091953    1.677507
     36          8           0        3.515716   -1.864372   -0.788538
     37          1           0        3.260431   -2.353084   -1.576185
     38          1           0       -2.873577   -1.029477    1.673637
     39          1           0       -1.768342    1.475550    0.834046
     40          1           0       -1.418600    0.552540    2.111026
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7303050      0.1665785      0.1582159
 Leave Link  202 at Thu Jul 22 01:16:11 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2156.7226640858 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2764
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.54D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     201
 GePol: Fraction of low-weight points (<1% of avg)   =       7.27%
 GePol: Cavity surface area                          =    366.167 Ang**2
 GePol: Cavity volume                                =    401.186 Ang**3
 Leave Link  301 at Thu Jul 22 01:16:11 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.96D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   584   584   584   584   587 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 22 01:16:12 2021, MaxMem=  4294967296 cpu:        15.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 01:16:12 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999947    0.010261    0.000059    0.000265 Ang=   1.18 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75415070130    
 Leave Link  401 at Thu Jul 22 01:16:18 2021, MaxMem=  4294967296 cpu:        85.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22919088.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.66D-15 for   2762.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.70D-15 for   2197    995.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   2762.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.98D-11 for   2307   2293.
 E= -2905.09820791467    
 DIIS: error= 1.10D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09820791467     IErMin= 1 ErrMin= 1.10D-03
 ErrMax= 1.10D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-03 BMatP= 8.24D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.455 Goal=   None    Shift=    0.000
 GapD=    0.454 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.13D-04 MaxDP=8.06D-02              OVMax= 7.17D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.13D-04    CP:  1.00D+00
 E= -2905.10118874996     Delta-E=       -0.002980835288 Rises=F Damp=F
 DIIS: error= 2.10D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10118874996     IErMin= 2 ErrMin= 2.10D-04
 ErrMax= 2.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-04 BMatP= 8.24D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03
 Coeff-Com: -0.979D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.977D-01 0.110D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.03D-05 MaxDP=1.33D-02 DE=-2.98D-03 OVMax= 2.32D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.05D-05    CP:  9.99D-01  1.09D+00
 E= -2905.10128855578     Delta-E=       -0.000099805819 Rises=F Damp=F
 DIIS: error= 1.93D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10128855578     IErMin= 3 ErrMin= 1.93D-04
 ErrMax= 1.93D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 2.57D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03
 Coeff-Com: -0.640D-01 0.517D+00 0.548D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.639D-01 0.516D+00 0.548D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.41D-05 MaxDP=3.13D-03 DE=-9.98D-05 OVMax= 1.12D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.22D-05    CP:  9.99D-01  1.10D+00  9.49D-01
 E= -2905.10131554195     Delta-E=       -0.000026986172 Rises=F Damp=F
 DIIS: error= 5.85D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10131554195     IErMin= 4 ErrMin= 5.85D-05
 ErrMax= 5.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.50D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.256D-02-0.337D-01 0.171D+00 0.866D+00
 Coeff:     -0.256D-02-0.337D-01 0.171D+00 0.866D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.00D-05 MaxDP=1.14D-03 DE=-2.70D-05 OVMax= 7.68D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.93D-06    CP:  9.99D-01  1.10D+00  1.04D+00  1.06D+00
 E= -2905.10131981440     Delta-E=       -0.000004272450 Rises=F Damp=F
 DIIS: error= 6.33D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10131981440     IErMin= 4 ErrMin= 5.85D-05
 ErrMax= 6.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-06 BMatP= 1.10D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.374D-02-0.571D-01 0.377D-01 0.410D+00 0.606D+00
 Coeff:      0.374D-02-0.571D-01 0.377D-01 0.410D+00 0.606D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.18D-06 MaxDP=4.88D-04 DE=-4.27D-06 OVMax= 5.06D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.70D-06    CP:  9.99D-01  1.10D+00  1.05D+00  1.11D+00  1.11D+00
 E= -2905.10132132455     Delta-E=       -0.000001510144 Rises=F Damp=F
 DIIS: error= 5.80D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10132132455     IErMin= 6 ErrMin= 5.80D-05
 ErrMax= 5.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 2.83D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-02-0.624D-02-0.263D-01-0.836D-01 0.140D+00 0.975D+00
 Coeff:      0.130D-02-0.624D-02-0.263D-01-0.836D-01 0.140D+00 0.975D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.05D-06 MaxDP=6.33D-04 DE=-1.51D-06 OVMax= 7.39D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.35D-06    CP:  9.99D-01  1.10D+00  1.04D+00  1.16D+00  1.41D+00
                    CP:  1.66D+00
 E= -2905.10132300011     Delta-E=       -0.000001675560 Rises=F Damp=F
 DIIS: error= 5.42D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10132300011     IErMin= 7 ErrMin= 5.42D-05
 ErrMax= 5.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-07 BMatP= 1.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-02 0.233D-01-0.277D-01-0.217D+00-0.198D+00 0.422D+00
 Coeff-Com:  0.999D+00
 Coeff:     -0.112D-02 0.233D-01-0.277D-01-0.217D+00-0.198D+00 0.422D+00
 Coeff:      0.999D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.65D-06 MaxDP=9.00D-04 DE=-1.68D-06 OVMax= 9.23D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.55D-06    CP:  9.99D-01  1.10D+00  1.03D+00  1.20D+00  1.76D+00
                    CP:  2.52D+00  1.81D+00
 E= -2905.10132484436     Delta-E=       -0.000001844252 Rises=F Damp=F
 DIIS: error= 4.93D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10132484436     IErMin= 8 ErrMin= 4.93D-05
 ErrMax= 4.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-07 BMatP= 8.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-02 0.216D-01 0.137D-01-0.290D-01-0.258D+00-0.887D+00
 Coeff-Com:  0.548D+00 0.159D+01
 Coeff:     -0.214D-02 0.216D-01 0.137D-01-0.290D-01-0.258D+00-0.887D+00
 Coeff:      0.548D+00 0.159D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.94D-06 MaxDP=1.36D-03 DE=-1.84D-06 OVMax= 1.95D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.82D-06    CP:  9.99D-01  1.11D+00  9.96D-01  1.27D+00  2.36D+00
                    CP:  3.00D+00  3.00D+00  2.80D+00
 E= -2905.10132796002     Delta-E=       -0.000003115659 Rises=F Damp=F
 DIIS: error= 3.77D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10132796002     IErMin= 9 ErrMin= 3.77D-05
 ErrMax= 3.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 6.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.612D-04-0.169D-01 0.489D-01 0.287D+00 0.968D-01-0.131D+01
 Coeff-Com: -0.104D+01 0.132D+01 0.162D+01
 Coeff:     -0.612D-04-0.169D-01 0.489D-01 0.287D+00 0.968D-01-0.131D+01
 Coeff:     -0.104D+01 0.132D+01 0.162D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.53D-05 MaxDP=2.17D-03 DE=-3.12D-06 OVMax= 3.50D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.79D-06    CP:  9.99D-01  1.11D+00  9.39D-01  1.39D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.10133128524     Delta-E=       -0.000003325224 Rises=F Damp=F
 DIIS: error= 1.72D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10133128524     IErMin=10 ErrMin= 1.72D-05
 ErrMax= 1.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-08 BMatP= 4.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-02-0.193D-01 0.112D-01 0.127D+00 0.175D+00-0.586D-01
 Coeff-Com: -0.683D+00-0.298D+00 0.615D+00 0.113D+01
 Coeff:      0.115D-02-0.193D-01 0.112D-01 0.127D+00 0.175D+00-0.586D-01
 Coeff:     -0.683D+00-0.298D+00 0.615D+00 0.113D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.90D-06 MaxDP=1.43D-03 DE=-3.33D-06 OVMax= 2.00D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.74D-06    CP:  9.99D-01  1.11D+00  9.06D-01  1.47D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
 E= -2905.10133192411     Delta-E=       -0.000000638872 Rises=F Damp=F
 DIIS: error= 5.71D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10133192411     IErMin=11 ErrMin= 5.71D-06
 ErrMax= 5.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 9.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-03-0.112D-02-0.269D-02-0.846D-02 0.167D-01 0.104D+00
 Coeff-Com:  0.124D-01-0.165D+00-0.668D-01 0.142D+00 0.968D+00
 Coeff:      0.168D-03-0.112D-02-0.269D-02-0.846D-02 0.167D-01 0.104D+00
 Coeff:      0.124D-01-0.165D+00-0.668D-01 0.142D+00 0.968D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.02D-06 MaxDP=1.35D-04 DE=-6.39D-07 OVMax= 2.39D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.33D-07    CP:  9.99D-01  1.11D+00  9.03D-01  1.48D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.12D+00
 E= -2905.10133194881     Delta-E=       -0.000000024695 Rises=F Damp=F
 DIIS: error= 5.71D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10133194881     IErMin=12 ErrMin= 5.71D-06
 ErrMax= 5.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-09 BMatP= 1.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-03 0.342D-02-0.282D-02-0.266D-01-0.284D-01 0.370D-01
 Coeff-Com:  0.140D+00 0.543D-02-0.134D+00-0.181D+00 0.299D+00 0.889D+00
 Coeff:     -0.173D-03 0.342D-02-0.282D-02-0.266D-01-0.284D-01 0.370D-01
 Coeff:      0.140D+00 0.543D-02-0.134D+00-0.181D+00 0.299D+00 0.889D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.69D-07 MaxDP=4.65D-05 DE=-2.47D-08 OVMax= 6.86D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.88D-07    CP:  9.99D-01  1.11D+00  9.01D-01  1.48D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.15D+00  1.26D+00
 E= -2905.10133195972     Delta-E=       -0.000000010911 Rises=F Damp=F
 DIIS: error= 5.31D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10133195972     IErMin=13 ErrMin= 5.31D-06
 ErrMax= 5.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-09 BMatP= 6.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-04-0.556D-03 0.191D-02 0.113D-01 0.208D-02-0.578D-01
 Coeff-Com: -0.416D-01 0.620D-01 0.723D-01-0.112D-01-0.489D+00-0.137D+00
 Coeff-Com:  0.159D+01
 Coeff:     -0.165D-04-0.556D-03 0.191D-02 0.113D-01 0.208D-02-0.578D-01
 Coeff:     -0.416D-01 0.620D-01 0.723D-01-0.112D-01-0.489D+00-0.137D+00
 Coeff:      0.159D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.27D-07 MaxDP=4.02D-05 DE=-1.09D-08 OVMax= 7.52D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.02D-07    CP:  9.99D-01  1.11D+00  9.01D-01  1.48D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.18D+00  1.53D+00  1.80D+00
 E= -2905.10133197349     Delta-E=       -0.000000013775 Rises=F Damp=F
 DIIS: error= 4.26D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10133197349     IErMin=14 ErrMin= 4.26D-06
 ErrMax= 4.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 4.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-03-0.317D-02 0.294D-02 0.262D-01 0.256D-01-0.419D-01
 Coeff-Com: -0.144D+00 0.236D-01 0.127D+00 0.163D+00-0.417D+00-0.100D+01
 Coeff-Com:  0.293D+00 0.194D+01
 Coeff:      0.146D-03-0.317D-02 0.294D-02 0.262D-01 0.256D-01-0.419D-01
 Coeff:     -0.144D+00 0.236D-01 0.127D+00 0.163D+00-0.417D+00-0.100D+01
 Coeff:      0.293D+00 0.194D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.19D-07 MaxDP=5.32D-05 DE=-1.38D-08 OVMax= 1.46D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.15D-07    CP:  9.99D-01  1.11D+00  9.01D-01  1.48D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.20D+00  2.07D+00  3.00D+00  2.32D+00
 E= -2905.10133199150     Delta-E=       -0.000000018012 Rises=F Damp=F
 DIIS: error= 2.36D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10133199150     IErMin=15 ErrMin= 2.36D-06
 ErrMax= 2.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 3.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.929D-04-0.146D-02 0.547D-03 0.800D-02 0.139D-01 0.126D-01
 Coeff-Com: -0.576D-01-0.233D-01 0.258D-01 0.102D+00 0.595D-01-0.584D+00
 Coeff-Com: -0.909D+00 0.128D+01 0.107D+01
 Coeff:      0.929D-04-0.146D-02 0.547D-03 0.800D-02 0.139D-01 0.126D-01
 Coeff:     -0.576D-01-0.233D-01 0.258D-01 0.102D+00 0.595D-01-0.584D+00
 Coeff:     -0.909D+00 0.128D+01 0.107D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.54D-07 MaxDP=4.70D-05 DE=-1.80D-08 OVMax= 1.29D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.52D-07    CP:  9.99D-01  1.11D+00  9.01D-01  1.49D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.22D+00  2.50D+00  3.00D+00  3.00D+00  1.86D+00
 E= -2905.10133199886     Delta-E=       -0.000000007352 Rises=F Damp=F
 DIIS: error= 5.94D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10133199886     IErMin=16 ErrMin= 5.94D-07
 ErrMax= 5.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 1.46D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.554D-05 0.327D-03-0.579D-03-0.417D-02-0.129D-02 0.139D-01
 Coeff-Com:  0.203D-01-0.187D-01-0.212D-01-0.599D-02 0.136D+00 0.362D-01
 Coeff-Com: -0.426D+00-0.511D-01 0.437D+00 0.885D+00
 Coeff:     -0.554D-05 0.327D-03-0.579D-03-0.417D-02-0.129D-02 0.139D-01
 Coeff:      0.203D-01-0.187D-01-0.212D-01-0.599D-02 0.136D+00 0.362D-01
 Coeff:     -0.426D+00-0.511D-01 0.437D+00 0.885D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.54D-07 MaxDP=1.58D-05 DE=-7.35D-09 OVMax= 4.44D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.82D-08    CP:  9.99D-01  1.11D+00  9.01D-01  1.49D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.07D+00
                    CP:  1.23D+00  2.60D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.43D+00
 E= -2905.10133199962     Delta-E=       -0.000000000766 Rises=F Damp=F
 DIIS: error= 1.64D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10133199962     IErMin=17 ErrMin= 1.64D-07
 ErrMax= 1.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-11 BMatP= 2.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-04 0.329D-03-0.302D-03-0.270D-02-0.244D-02 0.282D-02
 Coeff-Com:  0.163D-01-0.423D-02-0.109D-01-0.173D-01 0.428D-01 0.118D+00
 Coeff-Com:  0.198D-02-0.256D+00-0.329D-01 0.348D+00 0.796D+00
 Coeff:     -0.152D-04 0.329D-03-0.302D-03-0.270D-02-0.244D-02 0.282D-02
 Coeff:      0.163D-01-0.423D-02-0.109D-01-0.173D-01 0.428D-01 0.118D+00
 Coeff:      0.198D-02-0.256D+00-0.329D-01 0.348D+00 0.796D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.01D-08 MaxDP=5.84D-06 DE=-7.66D-10 OVMax= 1.02D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.26D-08    CP:  9.99D-01  1.11D+00  9.01D-01  1.49D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.07D+00
                    CP:  1.23D+00  2.63D+00  3.00D+00  3.00D+00  2.26D+00
                    CP:  1.51D+00  1.15D+00
 E= -2905.10133199971     Delta-E=       -0.000000000087 Rises=F Damp=F
 DIIS: error= 1.06D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10133199971     IErMin=18 ErrMin= 1.06D-07
 ErrMax= 1.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-12 BMatP= 4.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.659D-06-0.332D-04 0.441D-04 0.390D-03 0.310D-04-0.691D-03
 Coeff-Com: -0.287D-02 0.266D-02 0.118D-02 0.738D-03-0.129D-01 0.860D-02
 Coeff-Com:  0.565D-01-0.162D-01-0.717D-01-0.980D-01 0.786D-01 0.105D+01
 Coeff:      0.659D-06-0.332D-04 0.441D-04 0.390D-03 0.310D-04-0.691D-03
 Coeff:     -0.287D-02 0.266D-02 0.118D-02 0.738D-03-0.129D-01 0.860D-02
 Coeff:      0.565D-01-0.162D-01-0.717D-01-0.980D-01 0.786D-01 0.105D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.46D-08 MaxDP=1.64D-06 DE=-8.73D-11 OVMax= 3.05D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.18D-08    CP:  9.99D-01  1.11D+00  9.01D-01  1.49D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.07D+00
                    CP:  1.23D+00  2.64D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.52D+00  1.19D+00  1.09D+00
 E= -2905.10133199960     Delta-E=        0.000000000108 Rises=F Damp=F
 DIIS: error= 8.84D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.10133199971     IErMin=19 ErrMin= 8.84D-08
 ErrMax= 8.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 7.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-05-0.347D-04 0.388D-04 0.311D-03 0.270D-03-0.448D-03
 Coeff-Com: -0.187D-02 0.751D-03 0.123D-02 0.196D-02-0.583D-02-0.210D-01
 Coeff-Com: -0.641D-02 0.462D-01 0.155D-01-0.500D-01-0.162D+00-0.158D+00
 Coeff-Com:  0.134D+01
 Coeff:      0.149D-05-0.347D-04 0.388D-04 0.311D-03 0.270D-03-0.448D-03
 Coeff:     -0.187D-02 0.751D-03 0.123D-02 0.196D-02-0.583D-02-0.210D-01
 Coeff:     -0.641D-02 0.462D-01 0.155D-01-0.500D-01-0.162D+00-0.158D+00
 Coeff:      0.134D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.19D-09 MaxDP=8.23D-07 DE= 1.08D-10 OVMax= 2.02D-06

 Error on total polarization charges =  0.01633
 SCF Done:  E(UBHandHLYP) =  -2905.10133200     A.U. after   19 cycles
            NFock= 19  Conv=0.82D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900694780808D+03 PE=-1.118796796700D+04 EE= 3.225449190103D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 22 01:25:28 2021, MaxMem=  4294967296 cpu:      8765.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.92858307D+02


 **** Warning!!: The largest beta MO coefficient is  0.94191970D+02

 Leave Link  801 at Thu Jul 22 01:25:28 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 22 01:25:30 2021, MaxMem=  4294967296 cpu:        30.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 01:25:31 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 01:39:47 2021, MaxMem=  4294967296 cpu:     13687.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.07D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.29D+01 6.23D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.23D-01 8.00D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.15D-03 4.00D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.78D-05 6.96D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.59D-07 7.46D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.84D-09 6.17D-06.
     33 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.73D-11 5.01D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.43D-13 3.40D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.63D-15 4.01D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.37D-16 1.41D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   866 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 03:03:01 2021, MaxMem=  4294967296 cpu:     79872.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Thu Jul 22 03:03:20 2021, MaxMem=  4294967296 cpu:       294.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 03:03:20 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 03:13:04 2021, MaxMem=  4294967296 cpu:      9342.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.39204945D-02-3.08146892D+00 4.21586003D+00
 Polarizability= 2.47326893D+02-1.44363145D-01 2.03306342D+02
                -1.19969923D-01 1.43015681D+00 2.00286115D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000007856   -0.000032880   -0.000025641
      2        6           0.000003665   -0.000003130    0.000012204
      3        6           0.000002636   -0.000017553    0.000012561
      4        1          -0.000000070   -0.000017048   -0.000007776
      5        1          -0.000004623   -0.000011498   -0.000000719
      6        1          -0.000001448   -0.000006972   -0.000001185
      7        6           0.000076423    0.000030205    0.000041667
      8        1           0.000002225    0.000076667    0.000044574
      9        1           0.000023955    0.000033838    0.000024324
     10        1          -0.000000339    0.000003111    0.000024989
     11        6          -0.000117141   -0.000065504   -0.000034492
     12        8          -0.000043937   -0.000040636    0.000060367
     13        7          -0.000019109    0.000117349   -0.000128497
     14        1          -0.000029399   -0.000072918    0.000011329
     15        1           0.000034894   -0.000046985   -0.000042142
     16       29          -0.000086119   -0.000092086   -0.000013608
     17        1           0.000002633    0.000001405    0.000006175
     18        1          -0.000009131   -0.000006005   -0.000013966
     19        1          -0.000000775    0.000004944   -0.000012806
     20        6          -0.000001466   -0.000003402   -0.000005190
     21        6           0.000007567    0.000010437    0.000005153
     22        1          -0.000005129    0.000024839    0.000004123
     23        6          -0.000008961    0.000008195    0.000016446
     24        1          -0.000013079    0.000043336    0.000026163
     25        8          -0.000006071   -0.000005367   -0.000010004
     26        6          -0.000006840    0.000005194    0.000009638
     27        1           0.000002244    0.000001428   -0.000006649
     28        7           0.000047304   -0.000009307    0.000011219
     29        6           0.000037991    0.000010109   -0.000041801
     30        8           0.000066557   -0.000048313   -0.000008322
     31        1           0.000006757    0.000005809   -0.000013242
     32        1           0.000001737    0.000011016    0.000009100
     33       17           0.000040517    0.000030588    0.000097723
     34        1           0.000001371   -0.000013546    0.000028490
     35        1           0.000001582    0.000047625   -0.000043790
     36        8          -0.000011657    0.000000966   -0.000015437
     37        1          -0.000000842    0.000006421   -0.000003721
     38        1          -0.000017284   -0.000030184   -0.000007399
     39        1          -0.000015873    0.000011351   -0.000001872
     40        1           0.000047090    0.000038503   -0.000007988
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000128497 RMS     0.000035136
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 03:13:05 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000236599 RMS     0.000044742
 Search for a local minimum.
 Step number   5 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .44742D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.13D-05 DEPred=-1.81D-05 R=-6.23D-01
 Trust test=-6.23D-01 RLast= 1.55D-01 DXMaxT set to 7.50D-02
 ITU= -1  0  0 -1  0
     Eigenvalues ---   -0.00045   0.00066   0.00085   0.00196   0.00210
     Eigenvalues ---    0.00218   0.00223   0.00272   0.00317   0.00326
     Eigenvalues ---    0.00653   0.00780   0.00828   0.01080   0.01224
     Eigenvalues ---    0.01564   0.01713   0.01967   0.01987   0.02546
     Eigenvalues ---    0.02936   0.03035   0.03451   0.03531   0.03844
     Eigenvalues ---    0.03862   0.04094   0.04250   0.04473   0.04587
     Eigenvalues ---    0.04606   0.04714   0.04719   0.04770   0.04794
     Eigenvalues ---    0.04831   0.04860   0.04887   0.04900   0.04933
     Eigenvalues ---    0.05025   0.05051   0.05073   0.05161   0.05414
     Eigenvalues ---    0.05642   0.05809   0.05838   0.06324   0.07923
     Eigenvalues ---    0.08169   0.09299   0.09354   0.12664   0.12677
     Eigenvalues ---    0.12865   0.13026   0.13159   0.13707   0.13936
     Eigenvalues ---    0.14312   0.14537   0.15204   0.15269   0.15722
     Eigenvalues ---    0.15852   0.16154   0.16196   0.17644   0.17720
     Eigenvalues ---    0.18699   0.19233   0.19459   0.19516   0.21262
     Eigenvalues ---    0.21379   0.23816   0.24729   0.27488   0.27586
     Eigenvalues ---    0.30502   0.30572   0.31360   0.31625   0.31941
     Eigenvalues ---    0.32141   0.34072   0.34340   0.34976   0.35000
     Eigenvalues ---    0.35018   0.35025   0.35192   0.35194   0.35313
     Eigenvalues ---    0.35324   0.35562   0.35691   0.36065   0.36135
     Eigenvalues ---    0.36191   0.36226   0.36942   0.37150   0.46756
     Eigenvalues ---    0.46935   0.47781   0.47833   0.49901   0.50364
     Eigenvalues ---    0.54984   0.55018   0.80562   0.81421
 Eigenvalue     1 is  -4.51D-04 should be greater than     0.000000 Eigenvector:
                          D49       D50       D18       D24       D75
   1                    0.27426   0.22364   0.20214   0.20139   0.20070
                          D16       D21       D22       A40       D17
   1                    0.18315   0.18282   0.18240  -0.17552   0.17546
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-4.52622237D-04 EMin=-4.50825157D-04
 I=     1 Eig=   -4.51D-04 Dot1=  5.28D-06
 I=     1 Stepn=  1.88D-01 RXN=   1.87D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  5.28D-06.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  1.87D-01 in eigenvector direction(s).  Step.Grad=  3.31D-06.
 Quintic linear search produced a step of -0.77100.
 Iteration  1 RMS(Cart)=  0.06097664 RMS(Int)=  0.00088527
 Iteration  2 RMS(Cart)=  0.00181541 RMS(Int)=  0.00017593
 Iteration  3 RMS(Cart)=  0.00000160 RMS(Int)=  0.00017593
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00017593
 ITry= 1 IFail=0 DXMaxC= 2.37D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91918   0.00015  -0.00029  -0.00092  -0.00120   2.91797
    R2        2.85291   0.00011  -0.00057   0.00010  -0.00001   2.85290
    R3        2.79030  -0.00004  -0.00058  -0.00075  -0.00122   2.78908
    R4        2.05187  -0.00007   0.00011   0.00046   0.00057   2.05243
    R5        2.88049   0.00001  -0.00022   0.00020  -0.00002   2.88047
    R6        2.88312   0.00002   0.00039  -0.00011   0.00028   2.88340
    R7        2.05563   0.00002  -0.00012  -0.00006  -0.00018   2.05545
    R8        2.05217   0.00000   0.00005   0.00007   0.00012   2.05229
    R9        2.05078   0.00000   0.00002  -0.00002   0.00001   2.05079
   R10        2.04733   0.00000   0.00008  -0.00005   0.00004   2.04737
   R11        2.05276   0.00004   0.00043   0.00006   0.00049   2.05325
   R12        2.05398  -0.00002  -0.00007  -0.00035  -0.00042   2.05356
   R13        2.04954   0.00000  -0.00003  -0.00006  -0.00009   2.04945
   R14        2.29877  -0.00001  -0.00027   0.00019   0.00019   2.29896
   R15        2.45037  -0.00001   0.00016  -0.00025  -0.00009   2.45028
   R16        3.81366  -0.00008  -0.00211  -0.00295  -0.00527   3.80839
   R17        1.90404   0.00002  -0.00010  -0.00004  -0.00013   1.90391
   R18        1.90808  -0.00003  -0.00002   0.00009   0.00007   1.90816
   R19        3.88716  -0.00011   0.00573   0.00703   0.01240   3.89956
   R20        3.87535  -0.00005  -0.00202  -0.00495  -0.00682   3.86853
   R21        3.83397  -0.00004   0.00720   0.00452   0.01188   3.84586
   R22        4.61782  -0.00003  -0.01010  -0.00441  -0.01452   4.60330
   R23        2.05555   0.00001   0.00000   0.00005   0.00005   2.05560
   R24        2.05231   0.00000   0.00000  -0.00007  -0.00007   2.05224
   R25        2.04724   0.00000  -0.00003  -0.00004  -0.00007   2.04717
   R26        2.88069   0.00000  -0.00002  -0.00003  -0.00004   2.88065
   R27        2.05078   0.00000   0.00000   0.00000   0.00000   2.05078
   R28        2.88301   0.00001   0.00008   0.00004   0.00013   2.88314
   R29        2.91696   0.00005   0.00003   0.00038   0.00041   2.91736
   R30        2.05343   0.00000   0.00010   0.00017   0.00027   2.05370
   R31        2.05331   0.00000  -0.00003  -0.00008  -0.00012   2.05320
   R32        2.04954   0.00000   0.00001   0.00005   0.00005   2.04959
   R33        2.45086   0.00001   0.00039   0.00045   0.00084   2.45170
   R34        1.81682   0.00000  -0.00001  -0.00004  -0.00005   1.81676
   R35        2.78869   0.00002  -0.00001   0.00060   0.00048   2.78917
   R36        2.85371   0.00006   0.00014   0.00006  -0.00004   2.85367
   R37        2.05257   0.00002  -0.00007  -0.00005  -0.00013   2.05244
   R38        1.90876   0.00002   0.00009  -0.00005   0.00004   1.90880
   R39        1.90409   0.00000  -0.00001   0.00004   0.00003   1.90412
   R40        2.29806   0.00000  -0.00032  -0.00050  -0.00092   2.29714
   R41        1.81689  -0.00001   0.00003   0.00005   0.00008   1.81697
    A1        2.00393   0.00024  -0.00216   0.00219   0.00008   2.00402
    A2        1.96237  -0.00006  -0.00032   0.00193   0.00154   1.96392
    A3        1.89304  -0.00010   0.00155   0.00016   0.00172   1.89477
    A4        1.87424  -0.00009   0.00028  -0.00076  -0.00044   1.87379
    A5        1.83781  -0.00005   0.00057  -0.00174  -0.00123   1.83658
    A6        1.88533   0.00005   0.00026  -0.00230  -0.00202   1.88330
    A7        1.97203  -0.00012   0.00005  -0.00040  -0.00035   1.97168
    A8        1.96333   0.00024  -0.00168  -0.00012  -0.00180   1.96153
    A9        1.81017  -0.00004   0.00066   0.00054   0.00121   1.81138
   A10        1.94898  -0.00006   0.00094   0.00039   0.00133   1.95031
   A11        1.86892   0.00006   0.00008  -0.00008   0.00000   1.86892
   A12        1.89073  -0.00008   0.00002  -0.00034  -0.00032   1.89041
   A13        1.94307   0.00000  -0.00047  -0.00056  -0.00102   1.94204
   A14        1.90552  -0.00001   0.00035   0.00053   0.00088   1.90640
   A15        1.95368   0.00000  -0.00003   0.00002  -0.00001   1.95367
   A16        1.88288   0.00000  -0.00004  -0.00022  -0.00026   1.88262
   A17        1.89171   0.00000   0.00011   0.00002   0.00013   1.89184
   A18        1.88478   0.00000   0.00009   0.00021   0.00031   1.88508
   A19        1.96825   0.00001  -0.00065  -0.00045  -0.00110   1.96714
   A20        1.94068   0.00003   0.00016   0.00040   0.00056   1.94124
   A21        1.91508  -0.00002   0.00052   0.00024   0.00076   1.91584
   A22        1.88371   0.00001  -0.00003   0.00066   0.00062   1.88434
   A23        1.87565  -0.00002   0.00005  -0.00150  -0.00145   1.87420
   A24        1.87707  -0.00001  -0.00003   0.00065   0.00061   1.87768
   A25        2.13907   0.00004  -0.00031  -0.00109  -0.00130   2.13777
   A26        2.01244  -0.00002  -0.00001   0.00143   0.00137   2.01381
   A27        2.13136  -0.00002   0.00037  -0.00038  -0.00006   2.13129
   A28        2.02463  -0.00004   0.00149   0.00188   0.00266   2.02729
   A29        1.91075   0.00000  -0.00077  -0.00087  -0.00139   1.90936
   A30        1.92271  -0.00005   0.00063   0.00048   0.00130   1.92401
   A31        1.97259   0.00006  -0.00126  -0.00243  -0.00445   1.96815
   A32        1.85175   0.00003  -0.00085  -0.00100  -0.00197   1.84979
   A33        1.98321  -0.00009  -0.00346  -0.00072  -0.00389   1.97932
   A34        1.81641   0.00005   0.00614   0.00496   0.01125   1.82766
   A35        1.40577   0.00003  -0.00113  -0.00197  -0.00257   1.40319
   A36        2.83442   0.00000   0.00713   0.02179   0.02895   2.86337
   A37        1.59014  -0.00004  -0.00242   0.00016  -0.00040   1.58975
   A38        1.76200   0.00002  -0.00701  -0.01349  -0.02039   1.74161
   A39        1.78261  -0.00003  -0.00145  -0.00156  -0.00347   1.77913
   A40        2.77765  -0.00002  -0.02988  -0.03291  -0.06289   2.71475
   A41        1.72234  -0.00005   0.01878   0.02359   0.04250   1.76483
   A42        1.40238   0.00004  -0.00081   0.00138   0.00017   1.40254
   A43        1.67300  -0.00001  -0.00113  -0.00947  -0.01058   1.66242
   A44        1.77439   0.00007   0.01164   0.01008   0.02180   1.79620
   A45        1.89173   0.00000  -0.00004  -0.00003  -0.00007   1.89166
   A46        1.94210   0.00001   0.00024   0.00061   0.00085   1.94295
   A47        1.88260   0.00000   0.00005   0.00009   0.00014   1.88274
   A48        1.95376   0.00000  -0.00001  -0.00005  -0.00007   1.95370
   A49        1.88503   0.00000  -0.00003  -0.00010  -0.00013   1.88491
   A50        1.90642  -0.00001  -0.00021  -0.00053  -0.00075   1.90568
   A51        1.86853   0.00002   0.00016   0.00009   0.00025   1.86878
   A52        1.88948  -0.00003   0.00021   0.00006   0.00027   1.88975
   A53        1.81006  -0.00001  -0.00032  -0.00047  -0.00079   1.80927
   A54        1.95000  -0.00003  -0.00042  -0.00071  -0.00114   1.94887
   A55        1.97208  -0.00004   0.00066   0.00078   0.00145   1.97353
   A56        1.96378   0.00008  -0.00027   0.00024  -0.00003   1.96376
   A57        1.94134   0.00001  -0.00002   0.00004   0.00002   1.94137
   A58        1.96773   0.00001   0.00065   0.00059   0.00124   1.96897
   A59        1.91525  -0.00001  -0.00012  -0.00037  -0.00049   1.91477
   A60        1.88461   0.00000  -0.00006  -0.00021  -0.00026   1.88435
   A61        1.87796  -0.00001  -0.00012  -0.00027  -0.00039   1.87757
   A62        1.87352  -0.00002  -0.00038   0.00018  -0.00020   1.87332
   A63        1.93075  -0.00001  -0.00030  -0.00021  -0.00051   1.93024
   A64        1.96380  -0.00002  -0.00096  -0.00149  -0.00239   1.96142
   A65        2.01276   0.00006  -0.00059  -0.00017  -0.00068   2.01208
   A66        1.89416  -0.00002   0.00032  -0.00037  -0.00008   1.89408
   A67        1.87276  -0.00002   0.00017   0.00101   0.00102   1.87378
   A68        1.87960   0.00002   0.00052   0.00131   0.00186   1.88145
   A69        1.83228  -0.00003   0.00073  -0.00007   0.00067   1.83295
   A70        1.97207  -0.00001   0.00171   0.00253   0.00441   1.97648
   A71        1.79702   0.00002  -0.00409  -0.00243  -0.00658   1.79044
   A72        1.99987  -0.00003   0.00280  -0.00057   0.00217   2.00204
   A73        1.92407   0.00000  -0.00099  -0.00013  -0.00113   1.92294
   A74        1.90914   0.00003   0.00086   0.00004   0.00082   1.90996
   A75        1.85433  -0.00001  -0.00093   0.00030  -0.00060   1.85373
   A76        2.01376  -0.00001  -0.00071  -0.00118  -0.00181   2.01195
   A77        2.13229  -0.00002   0.00023   0.00010   0.00040   2.13269
   A78        2.13665   0.00002   0.00047   0.00107   0.00138   2.13804
   A79        2.01876  -0.00003  -0.00142  -0.00134  -0.00248   2.01627
   A80        1.93137   0.00000   0.00011  -0.00013  -0.00002   1.93135
    D1       -1.35066   0.00003  -0.00923  -0.00467  -0.01389  -1.36455
    D2        0.87589   0.00005  -0.00934  -0.00457  -0.01389   0.86200
    D3        2.91505   0.00004  -0.00974  -0.00471  -0.01443   2.90062
    D4        2.78283   0.00000  -0.00764  -0.00697  -0.01462   2.76821
    D5       -1.27381   0.00002  -0.00774  -0.00687  -0.01462  -1.28843
    D6        0.76535   0.00002  -0.00814  -0.00701  -0.01516   0.75019
    D7        0.69911   0.00004  -0.00878  -0.00540  -0.01419   0.68491
    D8        2.92565   0.00006  -0.00888  -0.00530  -0.01420   2.91146
    D9       -1.31837   0.00006  -0.00928  -0.00544  -0.01474  -1.33310
   D10       -2.24660  -0.00003   0.00249  -0.02760  -0.02519  -2.27180
   D11        0.92171  -0.00001   0.00060  -0.02628  -0.02568   0.89603
   D12       -0.05044   0.00000   0.00074  -0.02409  -0.02346  -0.07389
   D13        3.11788   0.00002  -0.00116  -0.02277  -0.02394   3.09394
   D14        1.95572  -0.00001   0.00142  -0.02787  -0.02654   1.92919
   D15       -1.15915   0.00001  -0.00047  -0.02655  -0.02702  -1.18617
   D16       -1.71804   0.00012  -0.00450   0.03434   0.02978  -1.68825
   D17        0.31190   0.00013  -0.00562   0.03290   0.02734   0.33924
   D18        2.33548   0.00019   0.00169   0.03790   0.03950   2.37497
   D19        2.34444  -0.00008  -0.00170   0.03072   0.02892   2.37336
   D20       -1.90880  -0.00007  -0.00281   0.02928   0.02648  -1.88232
   D21        0.11477  -0.00001   0.00450   0.03428   0.03863   0.15340
   D22        0.37018   0.00000  -0.00261   0.03420   0.03153   0.40170
   D23        2.40012   0.00001  -0.00373   0.03276   0.02908   2.42920
   D24       -1.85950   0.00007   0.00358   0.03776   0.04124  -1.81826
   D25       -0.91601   0.00008  -0.00407  -0.00009  -0.00416  -0.92017
   D26       -2.99295   0.00008  -0.00395   0.00018  -0.00377  -2.99672
   D27        1.20436   0.00008  -0.00428  -0.00045  -0.00473   1.19963
   D28        3.13312  -0.00009  -0.00260   0.00007  -0.00253   3.13059
   D29        1.05619  -0.00009  -0.00248   0.00034  -0.00214   1.05405
   D30       -1.02969  -0.00009  -0.00281  -0.00029  -0.00309  -1.03279
   D31        1.06608   0.00000  -0.00320   0.00031  -0.00289   1.06319
   D32       -1.01085   0.00000  -0.00308   0.00058  -0.00250  -1.01335
   D33       -3.09673   0.00000  -0.00341  -0.00005  -0.00346  -3.10019
   D34        0.90627   0.00005  -0.00184   0.00524   0.00341   0.90968
   D35       -1.21236   0.00001  -0.00145   0.00442   0.00297  -1.20939
   D36        2.99645   0.00002  -0.00184   0.00321   0.00137   2.99782
   D37       -3.13822   0.00003  -0.00239   0.00493   0.00255  -3.13567
   D38        1.02634  -0.00001  -0.00200   0.00411   0.00211   1.02845
   D39       -1.04804   0.00000  -0.00239   0.00290   0.00051  -1.04752
   D40       -1.08425   0.00002  -0.00173   0.00485   0.00312  -1.08112
   D41        3.08031  -0.00003  -0.00134   0.00403   0.00269   3.08300
   D42        1.00594  -0.00002  -0.00174   0.00282   0.00109   1.00703
   D43       -0.04327   0.00002  -0.00611   0.00043  -0.00555  -0.04881
   D44        3.06980  -0.00001  -0.00409  -0.00096  -0.00501   3.06479
   D45        3.11707  -0.00002   0.00165  -0.00183  -0.00023   3.11683
   D46        0.00207   0.00000  -0.00023  -0.00051  -0.00069   0.00137
   D47        0.08628  -0.00001   0.00659   0.01608   0.02253   0.10881
   D48       -1.66534   0.00002   0.01227   0.01866   0.03106  -1.63429
   D49       -2.72005   0.00000   0.03766   0.05142   0.08954  -2.63051
   D50        1.78104  -0.00006   0.02670   0.04193   0.06865   1.84969
   D51       -0.11086   0.00000  -0.00581  -0.02856  -0.03421  -0.14507
   D52        2.72160   0.00000   0.00115  -0.00666  -0.00529   2.71631
   D53        1.06784  -0.00002   0.01870   0.00784   0.02625   1.09409
   D54       -1.85194  -0.00003   0.00420  -0.01116  -0.00687  -1.85881
   D55       -2.30205   0.00003  -0.00084  -0.02471  -0.02540  -2.32745
   D56        0.53041   0.00003   0.00612  -0.00281   0.00352   0.53393
   D57       -1.12335   0.00001   0.02367   0.01169   0.03506  -1.08828
   D58        2.24006   0.00000   0.00916  -0.00731   0.00195   2.24200
   D59        1.97504   0.00001  -0.00182  -0.02615  -0.02791   1.94713
   D60       -1.47569   0.00001   0.00513  -0.00425   0.00101  -1.47468
   D61       -3.12945  -0.00001   0.02268   0.01026   0.03255  -3.09689
   D62        0.23396  -0.00002   0.00818  -0.00875  -0.00056   0.23339
   D63       -0.90197  -0.00001   0.02649   0.01671   0.04316  -0.85881
   D64       -2.97720  -0.00002   0.02933   0.01709   0.04637  -2.93084
   D65        1.30066   0.00000   0.03164   0.01849   0.05010   1.35075
   D66       -2.59523   0.00001   0.03078   0.01516   0.04603  -2.54920
   D67        1.61273   0.00001   0.03362   0.01554   0.04923   1.66196
   D68       -0.39260   0.00002   0.03593   0.01694   0.05296  -0.33964
   D69        0.17828  -0.00001  -0.00009  -0.01854  -0.01864   0.15964
   D70       -1.89695  -0.00001   0.00275  -0.01815  -0.01543  -1.91239
   D71        2.38091   0.00000   0.00506  -0.01676  -0.01171   2.36920
   D72        1.93894   0.00007   0.01186  -0.00674   0.00516   1.94410
   D73       -0.13629   0.00006   0.01470  -0.00635   0.00836  -0.12793
   D74       -2.14161   0.00008   0.01701  -0.00495   0.01209  -2.12952
   D75        2.74623   0.00001   0.00759   0.03763   0.04481   2.79105
   D76        1.59877   0.00002  -0.01420   0.00495  -0.00880   1.58997
   D77       -0.12533   0.00001  -0.00257   0.01341   0.01081  -0.11451
   D78       -1.76675   0.00002   0.00058   0.02449   0.02515  -1.74160
   D79       -1.06647   0.00000  -0.00230  -0.00301  -0.00531  -1.07178
   D80       -3.13232   0.00003  -0.00241  -0.00274  -0.00515  -3.13747
   D81        0.91528  -0.00002  -0.00224  -0.00312  -0.00536   0.90992
   D82        3.09695  -0.00001  -0.00242  -0.00337  -0.00578   3.09116
   D83        1.03110   0.00003  -0.00253  -0.00310  -0.00562   1.02548
   D84       -1.20449  -0.00002  -0.00236  -0.00348  -0.00583  -1.21032
   D85        1.01010   0.00000  -0.00223  -0.00286  -0.00509   1.00501
   D86       -1.05575   0.00003  -0.00234  -0.00259  -0.00493  -1.06068
   D87        2.99185  -0.00002  -0.00217  -0.00297  -0.00514   2.98671
   D88       -3.08044   0.00001  -0.00292  -0.00225  -0.00518  -3.08561
   D89        1.08283  -0.00001  -0.00330  -0.00244  -0.00574   1.07710
   D90       -1.00444   0.00000  -0.00316  -0.00280  -0.00596  -1.01039
   D91       -1.02713   0.00000  -0.00284  -0.00252  -0.00536  -1.03250
   D92        3.13614  -0.00002  -0.00322  -0.00270  -0.00592   3.13021
   D93        1.04887   0.00000  -0.00308  -0.00306  -0.00614   1.04272
   D94        1.21287  -0.00001  -0.00252  -0.00185  -0.00436   1.20851
   D95       -0.90704  -0.00003  -0.00290  -0.00203  -0.00492  -0.91197
   D96       -2.99431  -0.00001  -0.00276  -0.00239  -0.00515  -2.99946
   D97       -0.75974  -0.00001  -0.00485  -0.00700  -0.01191  -0.77164
   D98       -2.91569  -0.00002  -0.00381  -0.00699  -0.01075  -2.92644
   D99        1.31847  -0.00001  -0.00459  -0.00653  -0.01112   1.30736
   D100      -2.77670  -0.00001  -0.00517  -0.00721  -0.01243  -2.78913
   D101       1.35053  -0.00002  -0.00412  -0.00719  -0.01127   1.33926
   D102      -0.69849  -0.00001  -0.00491  -0.00673  -0.01164  -0.71013
   D103       1.27810  -0.00001  -0.00492  -0.00709  -0.01207   1.26603
   D104      -0.87786  -0.00002  -0.00388  -0.00708  -0.01091  -0.88876
   D105      -2.92688  -0.00001  -0.00466  -0.00662  -0.01128  -2.93815
   D106      -3.10768   0.00002   0.00056  -0.00035   0.00021  -3.10747
   D107       0.00112   0.00000   0.00026  -0.00087  -0.00061   0.00051
   D108      -2.42720  -0.00004   0.00335   0.02051   0.02387  -2.40334
   D109      -0.42720  -0.00003  -0.00133   0.01893   0.01762  -0.40958
   D110       1.60571  -0.00002  -0.00252   0.01924   0.01671   1.62242
   D111      -0.19517   0.00001   0.00203   0.01999   0.02205  -0.17312
   D112       1.80483   0.00003  -0.00266   0.01841   0.01580   1.82064
   D113      -2.44544   0.00004  -0.00384   0.01872   0.01490  -2.43054
   D114       1.76929  -0.00002   0.00319   0.02101   0.02419   1.79348
   D115      -2.51389  -0.00001  -0.00150   0.01943   0.01794  -2.49596
   D116      -0.48099   0.00000  -0.00268   0.01973   0.01703  -0.46395
   D117      -0.86722  -0.00001  -0.00692  -0.01232  -0.01922  -0.88644
   D118       2.30726   0.00001  -0.00661  -0.01178  -0.01838   2.28888
   D119      -3.07049  -0.00002  -0.00535  -0.01103  -0.01638  -3.08688
   D120       0.10398   0.00000  -0.00504  -0.01050  -0.01554   0.08844
   D121       1.21629  -0.00002  -0.00635  -0.01293  -0.01925   1.19704
   D122      -1.89242   0.00000  -0.00604  -0.01239  -0.01841  -1.91083
   D123      -3.06199   0.00001   0.00538  -0.00466   0.00076  -3.06123
   D124       0.04450  -0.00001   0.00503  -0.00525  -0.00018   0.04433
         Item               Value     Threshold  Converged?
 Maximum Force            0.000237     0.000450     YES
 RMS     Force            0.000045     0.000300     YES
 Maximum Displacement     0.237158     0.001800     NO 
 RMS     Displacement     0.061201     0.001200     NO 
 Predicted change in Energy=-1.349664D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 03:13:05 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.795259   -0.391570    0.865471
      2          6           0        4.084450    0.457492    0.902905
      3          6           0        5.345395   -0.382653    1.069060
      4          1           0        5.266278   -1.047023    1.924514
      5          1           0        6.193221    0.274172    1.234893
      6          1           0        5.552052   -0.980752    0.189646
      7          6           0        4.190159    1.406334   -0.287340
      8          1           0        3.301191    2.017508   -0.416798
      9          1           0        4.359226    0.860584   -1.211724
     10          1           0        5.028584    2.079655   -0.146364
     11          6           0        2.525729   -1.076789   -0.452478
     12          8           0        1.449623   -1.009364   -1.015911
     13          7           0        1.592298    0.391615    1.208755
     14          1           0        1.374069    0.259792    2.183467
     15          1           0        1.773882    1.378422    1.095439
     16         29           0        0.001583    0.003671   -0.047190
     17          1           0       -3.992360    1.174051    1.692532
     18          1           0       -5.245053   -0.934775    1.997362
     19          1           0       -5.540783   -1.016493    0.265042
     20          6           0       -5.338272   -0.344704    1.090432
     21          6           0       -4.091328    0.497522    0.846501
     22          1           0       -4.374545    0.705231   -1.295085
     23          6           0       -4.216401    1.334294   -0.423107
     24          1           0       -3.341461    1.951054   -0.609060
     25          8           0       -3.491679   -1.911549   -0.737206
     26          6           0       -2.786974   -0.327418    0.884703
     27          1           0       -6.194793    0.311498    1.206578
     28          7           0       -1.597513    0.512710    1.125220
     29          6           0       -2.511633   -1.156104   -0.347312
     30          8           0       -1.436512   -1.145889   -0.914476
     31          1           0       -3.234428   -2.429783   -1.505013
     32          1           0       -5.068995    1.999545   -0.340196
     33         17           0       -0.046953    2.038219   -1.385908
     34          1           0        3.976195    1.053346    1.806408
     35          1           0        2.889018   -1.194676    1.590623
     36          8           0        3.511965   -1.769557   -0.930675
     37          1           0        3.260286   -2.192624   -1.756599
     38          1           0       -2.856284   -1.045101    1.696953
     39          1           0       -1.781494    1.465521    0.844873
     40          1           0       -1.402642    0.542865    2.113355
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544125   0.000000
     3  C    2.558265   1.524280   0.000000
     4  H    2.767152   2.168863   1.086024   0.000000
     5  H    3.482217   2.142600   1.085232   1.755094   0.000000
     6  H    2.898927   2.175118   1.083419   1.759495   1.754558
     7  C    2.550917   1.525830   2.524848   3.474088   2.758847
     8  H    2.775579   2.188324   3.485300   4.328355   3.759142
     9  H    2.885935   2.170171   2.778514   3.781229   3.113415
    10  H    3.481164   2.150295   2.764160   3.757812   2.554216
    11  C    1.509689   2.573071   3.278325   3.627890   4.257090
    12  O    2.394160   3.574331   4.462837   4.818130   5.405119
    13  N    1.475918   2.511714   3.834675   4.010002   4.602495
    14  H    2.044790   3.004179   4.174454   4.113893   4.911642
    15  H    2.056446   2.494776   3.982184   4.332087   4.557343
    16  Cu   2.965432   4.216448   5.472803   5.719142   6.328766
    17  H    7.014768   8.146891   9.487134   9.524146  10.235491
    18  H    8.137743   9.496098  10.645383  10.512183  11.527230
    19  H    8.380968   9.758310  10.934215  10.933771  11.844546
    20  C    8.136777   9.458668  10.683756  10.660461  11.548992
    21  C    6.943769   8.176071   9.480294   9.545288  10.294304
    22  H    7.568160   8.743405  10.062300  10.314149  10.874938
    23  C    7.335012   8.451699   9.828652  10.055008  10.594010
    24  H    6.732121   7.724048   9.150067   9.460477   9.855062
    25  O    6.663669   8.105557   9.148442   9.194235  10.122442
    26  C    5.582634   6.916132   8.134645   8.151926   9.007133
    27  H    9.023951  10.284764  11.561863  11.563614  12.388102
    28  N    4.492397   5.686579   7.000628   7.084015   7.795156
    29  C    5.497131   6.904712   8.021048   8.103640   8.962340
    30  O    4.652428   6.029488   7.107123   7.279906   8.052899
    31  H    6.791954   8.228026   9.188578   9.270151  10.183272
    32  H    8.307680   9.365297  10.775917  11.010375  11.501971
    33  Cl   4.364716   4.980548   6.400383   6.979115   6.994300
    34  H    2.089918   1.087695   2.116716   2.467755   2.418460
    35  H    1.086101   2.152132   2.639166   2.405130   3.633430
    36  O    2.374585   2.941004   3.046950   3.428086   4.006950
    37  H    3.214856   3.843869   3.950699   4.345918   4.861709
    38  H    5.749644   7.145774   8.252310   8.125749   9.156829
    39  H    4.939218   5.952209   7.366040   7.559735   8.072639
    40  H    4.478030   5.619667   6.890800   6.858418   7.651210
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.789344   0.000000
     8  H    3.797856   1.086536   0.000000
     9  H    2.603303   1.086698   1.757789   0.000000
    10  H    3.122981   1.084524   1.749538   1.751903   0.000000
    11  C    3.095186   2.993910   3.190187   2.773370   4.039942
    12  O    4.275992   3.725178   3.598499   3.464223   4.806986
    13  N    4.312959   3.164938   2.864658   3.706013   4.061267
    14  H    4.792683   3.917883   3.683034   4.560639   4.700585
    15  H    4.545408   2.784108   2.242313   3.503593   3.553434
    16  Cu   5.642063   4.423721   3.883241   4.591240   5.439695
    17  H    9.899375   8.421845   7.639147   8.847709   9.250897
    18  H   10.947485   9.986185   9.358549  10.284149  10.919248
    19  H   11.093148  10.043229   9.372863  10.184028  11.021202
    20  C   10.946010   9.785469   9.082517  10.039627  10.718157
    21  C    9.778115   8.408006   7.652164   8.705169   9.309228
    22  H   10.177636   8.652239   7.836477   8.735550   9.572222
    23  C   10.057712   8.407965   7.548576   8.624830   9.279111
    24  H    9.398296   7.558143   6.645765   7.800827   8.383810
    25  O    9.138626   8.379819   7.853867   8.339460   9.427284
    26  C    8.393408   7.284227   6.652693   7.541520   8.242575
    27  H   11.861383  10.548824   9.783636  10.841448  11.442072
    28  N    7.363559   6.024204   5.351592   6.408203   6.926573
    29  C    8.083445   7.175214   6.623108   7.212693   8.207642
    30  O    7.077173   6.210199   5.718443   6.140429   7.265782
    31  H    9.064976   8.445296   7.979783   8.281070   9.510959
    32  H   11.043982   9.278288   8.370555   9.536673  10.099757
    33  Cl   6.553275   4.422585   3.485638   4.564163   5.224870
    34  H    3.038881   2.134048   2.515529   3.048441   2.444208
    35  H    3.016661   3.461930   3.810217   3.773427   4.279732
    36  O    2.457496   3.310605   3.827579   2.777495   4.210904
    37  H    3.241712   3.996984   4.418366   3.290386   4.896131
    38  H    8.542612   7.720059   7.194582   8.009720   8.679462
    39  H    7.758509   6.078326   5.265946   6.504151   6.909187
    40  H    7.374945   6.147222   5.540964   6.660046   6.987755
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216556   0.000000
    13  N    2.405659   2.632914   0.000000
    14  H    3.171904   3.442744   1.007504   0.000000
    15  H    2.998231   3.203821   1.009753   1.610897   0.000000
    16  Cu   2.775421   2.015311   2.063558   2.631566   2.517257
    17  H    7.221692   6.458958   5.659917   5.465843   5.800675
    18  H    8.149045   7.341939   7.009322   6.728626   7.445119
    19  H    8.098585   7.106804   7.331726   7.288650   7.741414
    20  C    8.047300   7.138205   6.970580   6.827567   7.317918
    21  C    6.924684   6.036673   5.696144   5.631568   5.936215
    22  H    7.176305   6.077721   6.478486   6.733891   6.631058
    23  C    7.160342   6.160192   6.106767   6.261160   6.179920
    24  H    6.604261   5.646599   5.484367   5.735398   5.422172
    25  O    6.081701   5.030713   5.910850   6.076228   6.473687
    26  C    5.529414   4.693201   4.449724   4.398395   4.873982
    27  H    8.984838   8.069772   7.787504   7.631818   8.040551
    28  N    4.692202   4.023206   3.193202   3.164515   3.480897
    29  C    5.039084   4.019963   4.653926   4.848533   5.183723
    30  O    3.989683   2.891142   4.005711   4.412771   4.551762
    31  H    6.009812   4.919059   6.214669   6.486674   6.807933
    32  H    8.194893   7.211276   7.025491   7.135032   7.019388
    33  Cl   4.146476   3.415319   3.482919   4.233502   3.147675
    34  H    3.426937   4.313216   2.545199   2.746445   2.336950
    35  H    2.078494   2.983324   2.084136   2.182203   2.847731
    36  O    1.296634   2.199640   3.596240   4.287975   4.127450
    37  H    1.866921   2.286312   4.272446   5.009618   4.805819
    38  H    5.795440   5.089376   4.700253   4.453687   5.260581
    39  H    5.167072   4.475230   3.559236   3.633619   3.565258
    40  H    4.963756   4.509671   3.132227   2.791983   3.438693
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.510876   0.000000
    18  H    5.708596   2.471702   0.000000
    19  H    5.644116   3.038721   1.759279   0.000000
    20  C    5.470796   2.116748   1.086000   1.083318   0.000000
    21  C    4.218353   1.087775   2.169571   2.175145   1.524375
    22  H    4.604338   3.048231   3.779896   2.599700   2.778818
    23  C    4.438836   2.133495   3.473539   2.784553   2.523575
    24  H    3.909468   2.514901   4.329563   3.795709   3.485117
    25  O    4.043151   3.959197   3.392090   2.450399   3.034003
    26  C    2.958732   2.088050   2.765691   2.905558   2.559638
    27  H    6.329437   2.414717   1.755147   1.754360   1.085227
    28  N    2.047138   2.548432   4.019999   4.315987   3.837923
    29  C    2.784135   3.432658   3.608056   3.093577   3.273434
    30  O    2.035139   4.325618   4.798787   4.272358   4.459292
    31  H    4.303338   4.877128   4.306308   3.232608   3.938280
    32  H    5.457117   2.443883   3.755717   3.112134   2.759477
    33  Cl   2.435962   5.078367   6.877896   6.499159   6.309409
    34  H    4.509454   7.970282   9.435068   9.860675   9.445976
    35  H    3.529270   7.278367   8.148381   8.535248   8.286191
    36  O    4.030839   8.477083   9.271226   9.162374   9.189221
    37  H    4.285433   8.708150   9.381641   9.106543   9.244220
    38  H    3.508470   2.493055   2.410111   3.042650   2.649281
    39  H    2.472275   2.385667   4.368741   4.541899   3.998486
    40  H    2.632590   2.698542   4.118374   4.792919   4.162132
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170195   0.000000
    23  C    1.525691   1.086773   0.000000
    24  H    2.189455   1.757830   1.086505   0.000000
    25  O    2.944713   2.817485   3.340566   3.867647   0.000000
    26  C    1.543803   2.887598   2.552433   2.780327   2.374167
    27  H    2.142154   3.118757   2.759714   3.758483   4.003381
    28  N    2.509388   3.688746   3.151331   2.849195   3.596321
    29  C    2.579750   2.798800   3.018950   3.226694   1.297384
    30  O    3.584674   3.493357   3.757729   3.648721   2.200311
    31  H    3.851365   3.342492   4.037706   4.472798   0.961391
    32  H    2.149454   1.751948   1.084597   1.749004   4.235823
    33  Cl   4.869740   4.529145   4.336679   3.385981   5.280873
    34  H    8.143420   8.914891   8.495192   7.758121   8.427913
    35  H    7.220976   8.043401   7.806265   7.317998   6.829787
    36  O    8.130687   8.273718   8.343809   7.804859   7.007754
    37  H    8.249803   8.179315   8.373661   7.878450   6.834266
    38  H    2.151346   3.784319   3.464981   3.811829   2.660750
    39  H    2.504468   3.446937   2.748412   2.187044   4.102720
    40  H    2.972543   4.525045   3.870044   3.626784   4.302781
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.482104   0.000000
    28  N    1.475968   4.602400   0.000000
    29  C    1.510097   4.258415   2.406014   0.000000
    30  O    2.393885   5.409629   2.633862   1.215592   0.000000
    31  H    3.214171   4.861184   4.272690   1.866806   2.286837
    32  H    3.481775   2.551359   4.050841   4.061806   4.839264
    33  Cl   4.273128   6.891914   3.322225   4.166177   3.505947
    34  H    6.963943  10.215631   5.641146   7.184155   6.444939
    35  H    5.785097   9.215838   4.822938   5.737954   4.998811
    36  O    6.712078  10.154791   5.961729   6.082793   4.987650
    37  H    6.857464  10.220057   6.262741   6.031211   4.885155
    38  H    1.086104   3.636821   2.082824   2.076084   2.974134
    39  H    2.056017   4.576004   1.010095   2.971081   3.167614
    40  H    2.045325   4.882672   1.007619   3.189238   3.467102
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.933698   0.000000
    33  Cl   5.489739   5.129904   0.000000
    34  H    8.665494   9.344445   5.229396   0.000000
    35  H    6.971732   8.789828   5.285005   2.506416   0.000000
    36  O    6.802910   9.390829   5.231854   3.959282   2.659980
    37  H    6.503910   9.431723   5.382869   4.872769   3.512497
    38  H    3.508978   4.279712   5.186833   7.148302   5.748233
    39  H    4.775603   3.535143   2.883227   5.851958   5.426460
    40  H    5.028386   4.645856   4.039656   5.411718   4.659468
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961499   0.000000
    38  H    6.927039   7.117321   0.000000
    39  H    6.452829   6.750498   2.860845   0.000000
    40  H    6.226297   6.648484   2.192738   1.613651   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.70D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.797576   -0.392430    0.867623
      2          6           0        4.087475    0.455504    0.906237
      3          6           0        5.347530   -0.385741    1.073569
      4          1           0        5.267041   -1.050029    1.928959
      5          1           0        6.195777    0.270344    1.240177
      6          1           0        5.554476   -0.984034    0.194356
      7          6           0        4.195114    1.404234   -0.283923
      8          1           0        3.306801    2.016185   -0.414212
      9          1           0        4.364558    0.858323   -1.208143
     10          1           0        5.033997    2.076824   -0.142182
     11          6           0        2.528666   -1.077434   -0.450564
     12          8           0        1.453140   -1.009076   -1.014993
     13          7           0        1.594985    0.391811    1.209784
     14          1           0        1.375739    0.260194    2.184295
     15          1           0        1.777536    1.378458    1.096622
     16         29           0        0.005093    0.005240   -0.047625
     17          1           0       -3.989432    1.179141    1.688386
     18          1           0       -5.244251   -0.928585    1.992088
     19          1           0       -5.538450   -1.010070    0.259497
     20          6           0       -5.336115   -0.338446    1.085064
     21          6           0       -4.088210    0.502686    0.842274
     22          1           0       -4.369264    0.710610   -1.299576
     23          6           0       -4.211376    1.339547   -0.427461
     24          1           0       -3.335725    1.955539   -0.612614
     25          8           0       -3.489204   -1.906933   -0.740844
     26          6           0       -2.784613   -0.323395    0.881694
     27          1           0       -6.192168    0.318507    1.200409
     28          7           0       -1.594641    0.515696    1.123298
     29          6           0       -2.508859   -1.152340   -0.350054
     30          8           0       -1.433206   -1.143074   -0.916224
     31          1           0       -3.231698   -2.425404   -1.508405
     32          1           0       -5.063465    2.005545   -0.345348
     33         17           0       -0.040427    2.039810   -1.386417
     34          1           0        3.978905    1.051466    1.809631
     35          1           0        2.889963   -1.195607    1.592873
     36          8           0        3.514737   -1.771071   -0.927839
     37          1           0        3.263451   -2.193930   -1.753990
     38          1           0       -2.855302   -1.041004    1.693890
     39          1           0       -1.777529    1.468663    0.842768
     40          1           0       -1.400657    0.545695    2.111613
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7241770      0.1663292      0.1582960
 Leave Link  202 at Thu Jul 22 03:13:05 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2155.6801492456 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2750
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.96D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     171
 GePol: Fraction of low-weight points (<1% of avg)   =       6.22%
 GePol: Cavity surface area                          =    368.068 Ang**2
 GePol: Cavity volume                                =    401.311 Ang**3
 Leave Link  301 at Thu Jul 22 03:13:05 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.96D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   588   588   588   588   588 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 22 03:13:06 2021, MaxMem=  4294967296 cpu:        13.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 03:13:06 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999983   -0.005736   -0.000528   -0.000594 Ang=  -0.66 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999871   -0.016010   -0.000592   -0.000849 Ang=  -1.84 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.29D-01
 Max alpha theta=  1.028 degrees.
 Max  beta theta=  1.509 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Thu Jul 22 03:13:09 2021, MaxMem=  4294967296 cpu:        37.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22687500.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.55D-15 for   2722.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.59D-15 for   1985   1550.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2722.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.39D-11 for   2493   2183.
 E= -2905.09601128625    
 DIIS: error= 1.74D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09601128625     IErMin= 1 ErrMin= 1.74D-03
 ErrMax= 1.74D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-02 BMatP= 1.42D-02
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   104.012 Goal=   None    Shift=    0.000
 Gap=   250.868 Goal=   None    Shift=    0.000
 GapD=  104.012 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.39D-03 MaxDP=3.09D-01              OVMax= 1.05D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.35D-03    CP:  9.87D-01
 E= -2905.10108864608     Delta-E=       -0.005077359826 Rises=F Damp=F
 DIIS: error= 3.08D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10108864608     IErMin= 2 ErrMin= 3.08D-04
 ErrMax= 3.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-04 BMatP= 1.42D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.08D-03
 Coeff-Com: -0.847D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.844D-01 0.108D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.20D-04 MaxDP=1.84D-02 DE=-5.08D-03 OVMax= 2.92D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.29D-05    CP:  9.87D-01  1.06D+00
 E= -2905.10123932140     Delta-E=       -0.000150675323 Rises=F Damp=F
 DIIS: error= 2.47D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10123932140     IErMin= 3 ErrMin= 2.47D-04
 ErrMax= 2.47D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-04 BMatP= 3.95D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03
 Coeff-Com: -0.580D-01 0.518D+00 0.540D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.578D-01 0.517D+00 0.541D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.97D-05 MaxDP=3.91D-03 DE=-1.51D-04 OVMax= 1.51D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.72D-05    CP:  9.87D-01  1.07D+00  1.05D+00
 E= -2905.10128392636     Delta-E=       -0.000044604963 Rises=F Damp=F
 DIIS: error= 9.69D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10128392636     IErMin= 4 ErrMin= 9.69D-05
 ErrMax= 9.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-05 BMatP= 2.54D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-02-0.421D-01 0.155D+00 0.889D+00
 Coeff:     -0.190D-02-0.421D-01 0.155D+00 0.889D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.45D-05 MaxDP=1.48D-03 DE=-4.46D-05 OVMax= 8.41D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.29D-06    CP:  9.87D-01  1.07D+00  1.18D+00  1.07D+00
 E= -2905.10129029690     Delta-E=       -0.000006370531 Rises=F Damp=F
 DIIS: error= 7.74D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10129029690     IErMin= 5 ErrMin= 7.74D-05
 ErrMax= 7.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-06 BMatP= 1.61D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.320D-02-0.576D-01 0.359D-01 0.428D+00 0.591D+00
 Coeff:      0.320D-02-0.576D-01 0.359D-01 0.428D+00 0.591D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.69D-06 MaxDP=3.41D-04 DE=-6.37D-06 OVMax= 5.13D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.39D-06    CP:  9.87D-01  1.07D+00  1.19D+00  1.11D+00  1.07D+00
 E= -2905.10129244917     Delta-E=       -0.000002152276 Rises=F Damp=F
 DIIS: error= 7.90D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10129244917     IErMin= 5 ErrMin= 7.74D-05
 ErrMax= 7.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 4.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.682D-03 0.279D-02-0.279D-01-0.141D+00 0.608D-01 0.110D+01
 Coeff:      0.682D-03 0.279D-02-0.279D-01-0.141D+00 0.608D-01 0.110D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.03D-06 MaxDP=8.37D-04 DE=-2.15D-06 OVMax= 8.57D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.96D-06    CP:  9.87D-01  1.07D+00  1.18D+00  1.11D+00  1.28D+00
                    CP:  1.88D+00
 E= -2905.10129508528     Delta-E=       -0.000002636104 Rises=F Damp=F
 DIIS: error= 6.91D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10129508528     IErMin= 7 ErrMin= 6.91D-05
 ErrMax= 6.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 1.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-02 0.281D-01-0.208D-01-0.226D+00-0.273D+00 0.207D+00
 Coeff-Com:  0.129D+01
 Coeff:     -0.138D-02 0.281D-01-0.208D-01-0.226D+00-0.273D+00 0.207D+00
 Coeff:      0.129D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.88D-06 MaxDP=1.44D-03 DE=-2.64D-06 OVMax= 1.19D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.38D-06    CP:  9.87D-01  1.08D+00  1.16D+00  1.13D+00  1.59D+00
                    CP:  3.00D+00  2.03D+00
 E= -2905.10129822892     Delta-E=       -0.000003143645 Rises=F Damp=F
 DIIS: error= 5.68D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10129822892     IErMin= 8 ErrMin= 5.68D-05
 ErrMax= 5.68D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-07 BMatP= 1.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-02 0.121D-01 0.177D-01 0.255D-01-0.207D+00-0.106D+01
 Coeff-Com:  0.752D+00 0.146D+01
 Coeff:     -0.138D-02 0.121D-01 0.177D-01 0.255D-01-0.207D+00-0.106D+01
 Coeff:      0.752D+00 0.146D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=1.79D-03 DE=-3.14D-06 OVMax= 1.99D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.86D-06    CP:  9.87D-01  1.08D+00  1.13D+00  1.14D+00  1.99D+00
                    CP:  3.00D+00  3.00D+00  2.52D+00
 E= -2905.10130235926     Delta-E=       -0.000004130338 Rises=F Damp=F
 DIIS: error= 3.86D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10130235926     IErMin= 9 ErrMin= 3.86D-05
 ErrMax= 3.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-07 BMatP= 8.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.396D-03-0.231D-01 0.418D-01 0.297D+00 0.135D+00-0.125D+01
 Coeff-Com: -0.864D+00 0.140D+01 0.126D+01
 Coeff:      0.396D-03-0.231D-01 0.418D-01 0.297D+00 0.135D+00-0.125D+01
 Coeff:     -0.864D+00 0.140D+01 0.126D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.55D-05 MaxDP=2.68D-03 DE=-4.13D-06 OVMax= 2.88D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.57D-06    CP:  9.87D-01  1.08D+00  1.08D+00  1.14D+00  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.61D+00
 E= -2905.10130591094     Delta-E=       -0.000003551676 Rises=F Damp=F
 DIIS: error= 1.91D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10130591094     IErMin=10 ErrMin= 1.91D-05
 ErrMax= 1.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 5.72D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.915D-03-0.179D-01 0.112D-01 0.130D+00 0.167D+00-0.550D-01
 Coeff-Com: -0.784D+00-0.419D-01 0.548D+00 0.104D+01
 Coeff:      0.915D-03-0.179D-01 0.112D-01 0.130D+00 0.167D+00-0.550D-01
 Coeff:     -0.784D+00-0.419D-01 0.548D+00 0.104D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.66D-06 MaxDP=1.47D-03 DE=-3.55D-06 OVMax= 1.60D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.68D-06    CP:  9.87D-01  1.08D+00  1.05D+00  1.15D+00  2.75D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
 E= -2905.10130664049     Delta-E=       -0.000000729557 Rises=F Damp=F
 DIIS: error= 1.03D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10130664049     IErMin=11 ErrMin= 1.03D-05
 ErrMax= 1.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 1.34D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.871D-04 0.324D-03-0.364D-02-0.197D-01 0.919D-02 0.166D+00
 Coeff-Com: -0.152D-01-0.194D+00-0.926D-01 0.176D+00 0.974D+00
 Coeff:      0.871D-04 0.324D-03-0.364D-02-0.197D-01 0.919D-02 0.166D+00
 Coeff:     -0.152D-01-0.194D+00-0.926D-01 0.176D+00 0.974D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.41D-06 MaxDP=1.78D-04 DE=-7.30D-07 OVMax= 3.02D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.77D-07    CP:  9.87D-01  1.08D+00  1.05D+00  1.15D+00  2.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
                    CP:  1.25D+00
 E= -2905.10130670386     Delta-E=       -0.000000063366 Rises=F Damp=F
 DIIS: error= 9.12D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10130670386     IErMin=12 ErrMin= 9.12D-06
 ErrMax= 9.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 2.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-03 0.385D-02-0.331D-02-0.323D-01-0.311D-01 0.563D-01
 Coeff-Com:  0.148D+00-0.306D-01-0.145D+00-0.161D+00 0.266D+00 0.930D+00
 Coeff:     -0.168D-03 0.385D-02-0.331D-02-0.323D-01-0.311D-01 0.563D-01
 Coeff:      0.148D+00-0.306D-01-0.145D+00-0.161D+00 0.266D+00 0.930D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.25D-07 MaxDP=6.09D-05 DE=-6.34D-08 OVMax= 1.19D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.61D-07    CP:  9.87D-01  1.08D+00  1.05D+00  1.15D+00  2.82D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.32D+00  1.29D+00
 E= -2905.10130673668     Delta-E=       -0.000000032826 Rises=F Damp=F
 DIIS: error= 8.18D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10130673668     IErMin=13 ErrMin= 8.18D-06
 ErrMax= 8.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 1.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.330D-04-0.115D-02 0.356D-02 0.230D-01 0.321D-02-0.145D+00
 Coeff-Com: -0.354D-01 0.168D+00 0.112D+00-0.959D-01-0.877D+00-0.214D+00
 Coeff-Com:  0.206D+01
 Coeff:     -0.330D-04-0.115D-02 0.356D-02 0.230D-01 0.321D-02-0.145D+00
 Coeff:     -0.354D-01 0.168D+00 0.112D+00-0.959D-01-0.877D+00-0.214D+00
 Coeff:      0.206D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.00D-06 MaxDP=1.66D-04 DE=-3.28D-08 OVMax= 2.13D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.89D-07    CP:  9.87D-01  1.08D+00  1.05D+00  1.16D+00  2.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.45D+00  1.74D+00  2.61D+00
 E= -2905.10130679692     Delta-E=       -0.000000060232 Rises=F Damp=F
 DIIS: error= 6.18D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10130679692     IErMin=14 ErrMin= 6.18D-06
 ErrMax= 6.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-09 BMatP= 1.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.169D-03-0.442D-02 0.466D-02 0.402D-01 0.370D-01-0.933D-01
 Coeff-Com: -0.154D+00 0.502D-01 0.194D+00 0.140D+00-0.560D+00-0.115D+01
 Coeff-Com:  0.435D+00 0.206D+01
 Coeff:      0.169D-03-0.442D-02 0.466D-02 0.402D-01 0.370D-01-0.933D-01
 Coeff:     -0.154D+00 0.502D-01 0.194D+00 0.140D+00-0.560D+00-0.115D+01
 Coeff:      0.435D+00 0.206D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.48D-06 MaxDP=1.52D-04 DE=-6.02D-08 OVMax= 3.46D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.75D-07    CP:  9.87D-01  1.08D+00  1.04D+00  1.16D+00  2.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.63D+00  2.56D+00  3.00D+00  2.29D+00
 E= -2905.10130685860     Delta-E=       -0.000000061685 Rises=F Damp=F
 DIIS: error= 2.18D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10130685860     IErMin=15 ErrMin= 2.18D-06
 ErrMax= 2.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-09 BMatP= 7.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.850D-04-0.158D-02 0.106D-02 0.104D-01 0.156D-01 0.597D-02
 Coeff-Com: -0.521D-01-0.396D-01 0.535D-01 0.940D-01 0.966D-02-0.501D+00
 Coeff-Com: -0.548D+00 0.112D+01 0.829D+00
 Coeff:      0.850D-04-0.158D-02 0.106D-02 0.104D-01 0.156D-01 0.597D-02
 Coeff:     -0.521D-01-0.396D-01 0.535D-01 0.940D-01 0.966D-02-0.501D+00
 Coeff:     -0.548D+00 0.112D+01 0.829D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.07D-07 MaxDP=4.75D-05 DE=-6.17D-08 OVMax= 1.40D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.11D-07    CP:  9.87D-01  1.08D+00  1.04D+00  1.16D+00  2.89D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.70D+00  2.91D+00  3.00D+00  2.89D+00  1.43D+00
 E= -2905.10130686742     Delta-E=       -0.000000008821 Rises=F Damp=F
 DIIS: error= 6.05D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10130686742     IErMin=16 ErrMin= 6.05D-07
 ErrMax= 6.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-10 BMatP= 2.46D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.813D-05 0.455D-03-0.657D-03-0.560D-02-0.321D-02 0.225D-01
 Coeff-Com:  0.179D-01-0.260D-01-0.240D-01 0.240D-02 0.126D+00 0.840D-01
 Coeff-Com: -0.334D+00-0.371D-01 0.352D+00 0.825D+00
 Coeff:     -0.813D-05 0.455D-03-0.657D-03-0.560D-02-0.321D-02 0.225D-01
 Coeff:      0.179D-01-0.260D-01-0.240D-01 0.240D-02 0.126D+00 0.840D-01
 Coeff:     -0.334D+00-0.371D-01 0.352D+00 0.825D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.86D-07 MaxDP=1.84D-05 DE=-8.82D-09 OVMax= 3.83D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.12D-08    CP:  9.87D-01  1.08D+00  1.04D+00  1.16D+00  2.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.72D+00  2.97D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.13D+00
 E= -2905.10130686816     Delta-E=       -0.000000000732 Rises=F Damp=F
 DIIS: error= 2.70D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10130686816     IErMin=17 ErrMin= 2.70D-07
 ErrMax= 2.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-11 BMatP= 4.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-04 0.386D-03-0.414D-03-0.362D-02-0.327D-02 0.784D-02
 Coeff-Com:  0.142D-01-0.579D-02-0.153D-01-0.118D-01 0.495D-01 0.106D+00
 Coeff-Com: -0.486D-01-0.179D+00 0.642D-02 0.296D+00 0.788D+00
 Coeff:     -0.143D-04 0.386D-03-0.414D-03-0.362D-02-0.327D-02 0.784D-02
 Coeff:      0.142D-01-0.579D-02-0.153D-01-0.118D-01 0.495D-01 0.106D+00
 Coeff:     -0.486D-01-0.179D+00 0.642D-02 0.296D+00 0.788D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.97D-08 MaxDP=8.09D-06 DE=-7.32D-10 OVMax= 8.00D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.37D-08    CP:  9.87D-01  1.08D+00  1.04D+00  1.16D+00  2.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.73D+00  2.97D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.23D+00  1.31D+00
 E= -2905.10130686811     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 2.40D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2905.10130686816     IErMin=18 ErrMin= 2.40D-07
 ErrMax= 2.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-11 BMatP= 7.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-05-0.670D-04 0.855D-04 0.795D-03 0.576D-03-0.332D-02
 Coeff-Com: -0.182D-02 0.213D-02 0.478D-02-0.166D-02-0.166D-01-0.691D-02
 Coeff-Com:  0.602D-01-0.812D-02-0.765D-01-0.164D+00 0.466D-01 0.116D+01
 Coeff:      0.125D-05-0.670D-04 0.855D-04 0.795D-03 0.576D-03-0.332D-02
 Coeff:     -0.182D-02 0.213D-02 0.478D-02-0.166D-02-0.166D-01-0.691D-02
 Coeff:      0.602D-01-0.812D-02-0.765D-01-0.164D+00 0.466D-01 0.116D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.89D-08 MaxDP=7.87D-06 DE= 4.55D-11 OVMax= 5.01D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.51D-08    CP:  9.87D-01  1.08D+00  1.04D+00  1.16D+00  2.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.73D+00  2.98D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.31D+00  1.56D+00  1.39D+00
 E= -2905.10130686823     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 2.11D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10130686823     IErMin=19 ErrMin= 2.11D-07
 ErrMax= 2.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-12 BMatP= 2.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-05-0.714D-04 0.874D-04 0.683D-03 0.575D-03-0.150D-02
 Coeff-Com: -0.250D-02 0.934D-03 0.301D-02 0.252D-02-0.109D-01-0.251D-01
 Coeff-Com:  0.182D-02 0.495D-01 0.109D-01-0.509D-01-0.217D+00-0.176D+00
 Coeff-Com:  0.141D+01
 Coeff:      0.257D-05-0.714D-04 0.874D-04 0.683D-03 0.575D-03-0.150D-02
 Coeff:     -0.250D-02 0.934D-03 0.301D-02 0.252D-02-0.109D-01-0.251D-01
 Coeff:      0.182D-02 0.495D-01 0.109D-01-0.509D-01-0.217D+00-0.176D+00
 Coeff:      0.141D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.63D-08 MaxDP=2.24D-06 DE=-1.16D-10 OVMax= 4.67D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.02D-09    CP:  9.87D-01  1.08D+00  1.04D+00  1.16D+00  2.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.73D+00  2.98D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.35D+00  1.68D+00  1.67D+00  1.45D+00
 E= -2905.10130686823     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 1.75D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10130686823     IErMin=20 ErrMin= 1.75D-07
 ErrMax= 1.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-12 BMatP= 9.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.605D-06-0.609D-05 0.479D-05 0.147D-04-0.166D-04 0.421D-03
 Coeff-Com: -0.620D-03 0.420D-03-0.896D-03 0.147D-02 0.150D-02-0.401D-02
 Coeff-Com: -0.179D-01 0.136D-01 0.278D-01 0.471D-01-0.414D-01-0.417D+00
 Coeff-Com:  0.139D+00 0.125D+01
 Coeff:      0.605D-06-0.609D-05 0.479D-05 0.147D-04-0.166D-04 0.421D-03
 Coeff:     -0.620D-03 0.420D-03-0.896D-03 0.147D-02 0.150D-02-0.401D-02
 Coeff:     -0.179D-01 0.136D-01 0.278D-01 0.471D-01-0.414D-01-0.417D+00
 Coeff:      0.139D+00 0.125D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.14D-08 MaxDP=1.08D-06 DE=-2.73D-12 OVMax= 3.98D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10130686830     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10130686830     IErMin=20 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-12 BMatP= 6.27D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.426D-04-0.813D-04-0.527D-03-0.406D-03 0.155D-02 0.154D-02
 Coeff-Com: -0.541D-03-0.303D-02-0.156D-02 0.116D-01 0.239D-01-0.468D-02
 Coeff-Com: -0.485D-01-0.579D-02 0.613D-01 0.222D+00 0.824D-01-0.156D+01
 Coeff-Com:  0.323D+00 0.190D+01
 Coeff:      0.426D-04-0.813D-04-0.527D-03-0.406D-03 0.155D-02 0.154D-02
 Coeff:     -0.541D-03-0.303D-02-0.156D-02 0.116D-01 0.239D-01-0.468D-02
 Coeff:     -0.485D-01-0.579D-02 0.613D-01 0.222D+00 0.824D-01-0.156D+01
 Coeff:      0.323D+00 0.190D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.59D-08 MaxDP=3.32D-06 DE=-7.09D-11 OVMax= 7.68D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.57D-08    CP:  1.00D+00
 E= -2905.10130686841     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 7.91D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10130686841     IErMin=20 ErrMin= 7.91D-08
 ErrMax= 7.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 4.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.554D-05-0.865D-05 0.400D-04-0.154D-03 0.393D-03-0.567D-03
 Coeff-Com:  0.570D-03-0.724D-03 0.692D-03 0.336D-02 0.777D-02-0.102D-01
 Coeff-Com: -0.133D-01-0.176D-01 0.341D-01 0.193D+00-0.164D+00-0.609D+00
 Coeff-Com:  0.155D+00 0.142D+01
 Coeff:     -0.554D-05-0.865D-05 0.400D-04-0.154D-03 0.393D-03-0.567D-03
 Coeff:      0.570D-03-0.724D-03 0.692D-03 0.336D-02 0.777D-02-0.102D-01
 Coeff:     -0.133D-01-0.176D-01 0.341D-01 0.193D+00-0.164D+00-0.609D+00
 Coeff:      0.155D+00 0.142D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.51D-08 MaxDP=1.89D-06 DE=-1.16D-10 OVMax= 5.08D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.30D-09    CP:  1.00D+00  1.51D+00
 E= -2905.10130686834     Delta-E=        0.000000000074 Rises=F Damp=F
 DIIS: error= 3.56D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10130686841     IErMin=20 ErrMin= 3.56D-08
 ErrMax= 3.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-13 BMatP= 1.54D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-04 0.148D-04 0.381D-04 0.203D-03-0.507D-03 0.465D-03
 Coeff-Com:  0.860D-04-0.174D-02-0.545D-02-0.994D-03 0.134D-01 0.195D-02
 Coeff-Com: -0.177D-01-0.709D-01-0.177D-01 0.554D+00-0.198D+00-0.735D+00
 Coeff-Com:  0.235D+00 0.124D+01
 Coeff:     -0.159D-04 0.148D-04 0.381D-04 0.203D-03-0.507D-03 0.465D-03
 Coeff:      0.860D-04-0.174D-02-0.545D-02-0.994D-03 0.134D-01 0.195D-02
 Coeff:     -0.177D-01-0.709D-01-0.177D-01 0.554D+00-0.198D+00-0.735D+00
 Coeff:      0.235D+00 0.124D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.09D-09 MaxDP=1.04D-06 DE= 7.37D-11 OVMax= 2.74D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.62D-09    CP:  1.00D+00  1.72D+00  1.87D+00
 E= -2905.10130686849     Delta-E=       -0.000000000145 Rises=F Damp=F
 DIIS: error= 1.28D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10130686849     IErMin=20 ErrMin= 1.28D-08
 ErrMax= 1.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-13 BMatP= 5.23D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.906D-05 0.102D-03-0.147D-03 0.101D-03-0.129D-03 0.335D-03
 Coeff-Com: -0.559D-03-0.226D-02-0.326D-02 0.652D-02 0.505D-02 0.276D-02
 Coeff-Com: -0.244D-01-0.649D-01 0.160D+00 0.174D+00-0.210D+00-0.454D+00
 Coeff-Com:  0.278D+00 0.113D+01
 Coeff:     -0.906D-05 0.102D-03-0.147D-03 0.101D-03-0.129D-03 0.335D-03
 Coeff:     -0.559D-03-0.226D-02-0.326D-02 0.652D-02 0.505D-02 0.276D-02
 Coeff:     -0.244D-01-0.649D-01 0.160D+00 0.174D+00-0.210D+00-0.454D+00
 Coeff:      0.278D+00 0.113D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.32D-09 MaxDP=7.28D-07 DE=-1.45D-10 OVMax= 1.16D-06

 Error on total polarization charges =  0.01635
 SCF Done:  E(UBHandHLYP) =  -2905.10130687     A.U. after   24 cycles
            NFock= 24  Conv=0.43D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900695554592D+03 PE=-1.118584708354D+04 EE= 3.224370072833D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 22 03:24:31 2021, MaxMem=  4294967296 cpu:     10875.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.90239512D+02


 **** Warning!!: The largest beta MO coefficient is  0.91043872D+02

 Leave Link  801 at Thu Jul 22 03:24:31 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 22 03:24:32 2021, MaxMem=  4294967296 cpu:        19.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 03:24:32 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     270
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 03:38:47 2021, MaxMem=  4294967296 cpu:     13656.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.07D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.29D+01 5.99D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.24D-01 8.06D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.16D-03 3.97D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.87D-05 5.31D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.83D-07 4.94D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.10D-09 4.43D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.02D-11 5.87D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.78D-13 3.18D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.43D-15 4.34D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.09D-15 1.86D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 1.18D-15 1.74D-09.
      2 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 4.56D-16 1.25D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   874 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 05:02:54 2021, MaxMem=  4294967296 cpu:     80666.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     270
 Leave Link  701 at Thu Jul 22 05:03:13 2021, MaxMem=  4294967296 cpu:       290.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 05:03:13 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 05:12:59 2021, MaxMem=  4294967296 cpu:      9371.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.34879120D-02-3.18988752D+00 4.15070606D+00
 Polarizability= 2.46762283D+02-4.19161942D-01 2.03426584D+02
                -4.71522004D-01 1.07318305D+00 2.00734036D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000067378    0.000010767    0.000136126
      2        6           0.000038067    0.000055972   -0.000145657
      3        6          -0.000010609   -0.000001970   -0.000035603
      4        1          -0.000021278   -0.000001232   -0.000011268
      5        1           0.000004333   -0.000001075   -0.000022528
      6        1           0.000007776    0.000002137   -0.000003853
      7        6          -0.000040760    0.000170498    0.000075710
      8        1          -0.000002197   -0.000066229   -0.000004614
      9        1           0.000071440    0.000058701    0.000024078
     10        1          -0.000008797    0.000011040    0.000007909
     11        6          -0.000144131    0.000108042   -0.000097218
     12        8           0.000068727   -0.000226882    0.000146663
     13        7          -0.000129474   -0.000193424    0.000135246
     14        1           0.000017057    0.000035863    0.000004562
     15        1          -0.000019401   -0.000023892   -0.000169198
     16       29           0.000148943    0.000151136    0.000101215
     17        1          -0.000028219    0.000009017    0.000000601
     18        1           0.000013713   -0.000006095    0.000000930
     19        1          -0.000000699   -0.000008183    0.000004164
     20        6           0.000012357   -0.000009415    0.000014442
     21        6           0.000013133    0.000028202   -0.000012497
     22        1           0.000004937   -0.000002259    0.000006371
     23        6          -0.000034495   -0.000005325   -0.000013037
     24        1           0.000001442   -0.000042592   -0.000004102
     25        8          -0.000013692   -0.000011545   -0.000030994
     26        6          -0.000021053   -0.000009232    0.000004856
     27        1          -0.000000099   -0.000009246    0.000014887
     28        7          -0.000111230    0.000165230   -0.000172923
     29        6          -0.000038487   -0.000064114    0.000058057
     30        8          -0.000068291    0.000093955   -0.000251364
     31        1           0.000002063    0.000013187   -0.000013359
     32        1          -0.000007417   -0.000007166    0.000009849
     33       17           0.000184714   -0.000043657    0.000068912
     34        1           0.000001219   -0.000004045   -0.000011308
     35        1           0.000072233    0.000020318   -0.000039138
     36        8          -0.000061806   -0.000042141    0.000046644
     37        1          -0.000002492   -0.000059579    0.000036681
     38        1          -0.000019493    0.000016579    0.000030137
     39        1           0.000014960    0.000035982    0.000104282
     40        1           0.000039631   -0.000147330    0.000006339
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000251364 RMS     0.000073163
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 05:12:59 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000263402 RMS     0.000062689
 Search for a local minimum.
 Step number   6 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .62689D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  0 -1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.05611442 RMS(Int)=  0.00087270
 Iteration  2 RMS(Cart)=  0.00188578 RMS(Int)=  0.00010563
 Iteration  3 RMS(Cart)=  0.00000135 RMS(Int)=  0.00010563
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00010563
 ITry= 1 IFail=0 DXMaxC= 3.40D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91797   0.00015   0.00000   0.03924   0.03924   2.95721
    R2        2.85290   0.00002   0.00000   0.00623   0.00632   2.85922
    R3        2.78908  -0.00003   0.00000  -0.00748  -0.00750   2.78158
    R4        2.05243  -0.00004   0.00000  -0.00921  -0.00921   2.04322
    R5        2.88047  -0.00002   0.00000  -0.00607  -0.00607   2.87440
    R6        2.88340   0.00004   0.00000   0.00930   0.00930   2.89270
    R7        2.05545  -0.00001   0.00000  -0.00346  -0.00346   2.05198
    R8        2.05229  -0.00001   0.00000  -0.00211  -0.00211   2.05017
    R9        2.05079   0.00000   0.00000  -0.00018  -0.00018   2.05061
   R10        2.04737   0.00000   0.00000   0.00127   0.00127   2.04864
   R11        2.05325  -0.00003   0.00000  -0.00904  -0.00904   2.04422
   R12        2.05356  -0.00004   0.00000  -0.00932  -0.00932   2.04424
   R13        2.04945   0.00000   0.00000   0.00001   0.00001   2.04947
   R14        2.29896  -0.00012   0.00000  -0.03027  -0.03018   2.26878
   R15        2.45028  -0.00003   0.00000  -0.00648  -0.00648   2.44381
   R16        3.80839   0.00000   0.00000   0.00099   0.00098   3.80936
   R17        1.90391  -0.00001   0.00000  -0.00131  -0.00131   1.90260
   R18        1.90816  -0.00001   0.00000  -0.00184  -0.00184   1.90632
   R19        3.89956  -0.00008   0.00000  -0.02063  -0.02072   3.87884
   R20        3.86853   0.00007   0.00000   0.01766   0.01772   3.88625
   R21        3.84586   0.00014   0.00000   0.03741   0.03743   3.88329
   R22        4.60330  -0.00008   0.00000  -0.02027  -0.02027   4.58303
   R23        2.05560   0.00001   0.00000   0.00131   0.00131   2.05690
   R24        2.05224   0.00001   0.00000   0.00178   0.00178   2.05402
   R25        2.04717   0.00000   0.00000  -0.00016  -0.00016   2.04701
   R26        2.88065   0.00000   0.00000   0.00038   0.00038   2.88103
   R27        2.05078   0.00000   0.00000  -0.00084  -0.00084   2.04994
   R28        2.88314  -0.00003   0.00000  -0.00796  -0.00796   2.87518
   R29        2.91736  -0.00001   0.00000  -0.00158  -0.00158   2.91579
   R30        2.05370   0.00000   0.00000  -0.00127  -0.00127   2.05243
   R31        2.05320  -0.00002   0.00000  -0.00590  -0.00590   2.04730
   R32        2.04959   0.00000   0.00000   0.00058   0.00058   2.05017
   R33        2.45170   0.00002   0.00000   0.00557   0.00557   2.45727
   R34        1.81676   0.00000   0.00000   0.00047   0.00047   1.81724
   R35        2.78917   0.00007   0.00000   0.01745   0.01744   2.80661
   R36        2.85367   0.00005   0.00000   0.01273   0.01266   2.86633
   R37        2.05244   0.00001   0.00000   0.00349   0.00349   2.05593
   R38        1.90880   0.00000   0.00000   0.00074   0.00074   1.90954
   R39        1.90412   0.00001   0.00000   0.00255   0.00255   1.90667
   R40        2.29714   0.00009   0.00000   0.02300   0.02295   2.32009
   R41        1.81697   0.00000   0.00000  -0.00101  -0.00101   1.81596
    A1        2.00402   0.00015   0.00000   0.03800   0.03768   2.04170
    A2        1.96392  -0.00013   0.00000  -0.03368  -0.03329   1.93062
    A3        1.89477   0.00004   0.00000   0.00921   0.00925   1.90402
    A4        1.87379  -0.00005   0.00000  -0.01300  -0.01280   1.86099
    A5        1.83658  -0.00007   0.00000  -0.01876  -0.01882   1.81776
    A6        1.88330   0.00007   0.00000   0.01895   0.01895   1.90226
    A7        1.97168  -0.00004   0.00000  -0.01045  -0.01052   1.96116
    A8        1.96153   0.00012   0.00000   0.03226   0.03236   1.99389
    A9        1.81138  -0.00005   0.00000  -0.01354  -0.01333   1.79805
   A10        1.95031  -0.00003   0.00000  -0.00668  -0.00672   1.94359
   A11        1.86892   0.00006   0.00000   0.01662   0.01650   1.88542
   A12        1.89041  -0.00008   0.00000  -0.02016  -0.02000   1.87041
   A13        1.94204  -0.00002   0.00000  -0.00558  -0.00558   1.93646
   A14        1.90640   0.00001   0.00000   0.00188   0.00188   1.90828
   A15        1.95367   0.00000   0.00000   0.00087   0.00087   1.95454
   A16        1.88262   0.00002   0.00000   0.00486   0.00487   1.88749
   A17        1.89184   0.00001   0.00000   0.00134   0.00134   1.89318
   A18        1.88508  -0.00001   0.00000  -0.00316  -0.00316   1.88193
   A19        1.96714  -0.00004   0.00000  -0.01024  -0.01022   1.95692
   A20        1.94124   0.00006   0.00000   0.01540   0.01542   1.95666
   A21        1.91584   0.00000   0.00000  -0.00069  -0.00070   1.91514
   A22        1.88434   0.00000   0.00000  -0.00056  -0.00052   1.88381
   A23        1.87420   0.00002   0.00000   0.00587   0.00586   1.88007
   A24        1.87768  -0.00004   0.00000  -0.01021  -0.01021   1.86747
   A25        2.13777   0.00005   0.00000   0.01282   0.01268   2.15045
   A26        2.01381  -0.00005   0.00000  -0.01224  -0.01217   2.00164
   A27        2.13129   0.00000   0.00000  -0.00051  -0.00044   2.13086
   A28        2.02729  -0.00001   0.00000  -0.00349  -0.00383   2.02346
   A29        1.90936   0.00001   0.00000   0.00354   0.00355   1.91292
   A30        1.92401  -0.00004   0.00000  -0.01073  -0.01075   1.91325
   A31        1.96815   0.00004   0.00000   0.01139   0.01080   1.97895
   A32        1.84979   0.00004   0.00000   0.01078   0.01085   1.86064
   A33        1.97932   0.00005   0.00000   0.01254   0.01245   1.99176
   A34        1.82766  -0.00011   0.00000  -0.02968  -0.02943   1.79823
   A35        1.40319  -0.00001   0.00000  -0.00147  -0.00130   1.40190
   A36        2.86337  -0.00008   0.00000  -0.01973  -0.01981   2.84356
   A37        1.58975   0.00002   0.00000   0.00511   0.00544   1.59518
   A38        1.74161  -0.00004   0.00000  -0.00946  -0.00949   1.73212
   A39        1.77913   0.00004   0.00000   0.00924   0.00940   1.78853
   A40        2.71475   0.00013   0.00000   0.03290   0.03281   2.74756
   A41        1.76483  -0.00019   0.00000  -0.05000  -0.05004   1.71479
   A42        1.40254  -0.00005   0.00000  -0.01210  -0.01221   1.39033
   A43        1.66242   0.00012   0.00000   0.03077   0.03094   1.69336
   A44        1.79620   0.00006   0.00000   0.01566   0.01581   1.81201
   A45        1.89166   0.00000   0.00000  -0.00018  -0.00018   1.89148
   A46        1.94295  -0.00003   0.00000  -0.00660  -0.00660   1.93635
   A47        1.88274   0.00000   0.00000  -0.00024  -0.00023   1.88251
   A48        1.95370   0.00001   0.00000   0.00333   0.00332   1.95702
   A49        1.88491   0.00000   0.00000  -0.00045  -0.00046   1.88444
   A50        1.90568   0.00002   0.00000   0.00416   0.00415   1.90983
   A51        1.86878  -0.00001   0.00000  -0.00226  -0.00228   1.86650
   A52        1.88975   0.00000   0.00000  -0.00005  -0.00009   1.88966
   A53        1.80927   0.00002   0.00000   0.00514   0.00506   1.81433
   A54        1.94887   0.00003   0.00000   0.00677   0.00682   1.95569
   A55        1.97353  -0.00008   0.00000  -0.02078  -0.02079   1.95274
   A56        1.96376   0.00004   0.00000   0.01112   0.01113   1.97489
   A57        1.94137  -0.00001   0.00000  -0.00249  -0.00250   1.93886
   A58        1.96897  -0.00001   0.00000  -0.00328  -0.00328   1.96569
   A59        1.91477  -0.00001   0.00000  -0.00252  -0.00252   1.91225
   A60        1.88435   0.00000   0.00000   0.00014   0.00013   1.88448
   A61        1.87757   0.00001   0.00000   0.00254   0.00254   1.88010
   A62        1.87332   0.00002   0.00000   0.00622   0.00622   1.87954
   A63        1.93024  -0.00001   0.00000  -0.00272  -0.00272   1.92753
   A64        1.96142   0.00011   0.00000   0.02773   0.02785   1.98927
   A65        2.01208  -0.00002   0.00000  -0.00613  -0.00617   2.00591
   A66        1.89408  -0.00007   0.00000  -0.01741  -0.01736   1.87672
   A67        1.87378  -0.00004   0.00000  -0.01037  -0.01041   1.86336
   A68        1.88145  -0.00003   0.00000  -0.00781  -0.00771   1.87374
   A69        1.83295   0.00005   0.00000   0.01273   0.01269   1.84564
   A70        1.97648   0.00006   0.00000   0.01662   0.01663   1.99311
   A71        1.79044   0.00004   0.00000   0.01022   0.01014   1.80058
   A72        2.00204  -0.00009   0.00000  -0.02212  -0.02211   1.97993
   A73        1.92294   0.00000   0.00000   0.00066   0.00039   1.92334
   A74        1.90996  -0.00003   0.00000  -0.00768  -0.00764   1.90232
   A75        1.85373   0.00001   0.00000   0.00341   0.00350   1.85723
   A76        2.01195   0.00004   0.00000   0.00945   0.00948   2.02143
   A77        2.13269  -0.00003   0.00000  -0.00756  -0.00753   2.12515
   A78        2.13804  -0.00001   0.00000  -0.00204  -0.00209   2.13595
   A79        2.01627   0.00002   0.00000   0.00456   0.00460   2.02088
   A80        1.93135   0.00003   0.00000   0.00898   0.00898   1.94032
    D1       -1.36455   0.00003   0.00000   0.00877   0.00847  -1.35608
    D2        0.86200   0.00007   0.00000   0.01821   0.01791   0.87991
    D3        2.90062   0.00001   0.00000   0.00199   0.00163   2.90225
    D4        2.76821   0.00009   0.00000   0.02388   0.02408   2.79229
    D5       -1.28843   0.00013   0.00000   0.03333   0.03352  -1.25490
    D6        0.75019   0.00007   0.00000   0.01711   0.01725   0.76744
    D7        0.68491   0.00006   0.00000   0.01497   0.01513   0.70004
    D8        2.91146   0.00009   0.00000   0.02441   0.02457   2.93603
    D9       -1.33310   0.00003   0.00000   0.00819   0.00829  -1.32481
   D10       -2.27180   0.00020   0.00000   0.05288   0.05290  -2.21890
   D11        0.89603   0.00019   0.00000   0.04997   0.04995   0.94598
   D12       -0.07389   0.00010   0.00000   0.02556   0.02549  -0.04841
   D13        3.09394   0.00009   0.00000   0.02265   0.02254   3.11647
   D14        1.92919   0.00013   0.00000   0.03254   0.03276   1.96195
   D15       -1.18617   0.00011   0.00000   0.02963   0.02981  -1.15636
   D16       -1.68825   0.00003   0.00000   0.00693   0.00712  -1.68114
   D17        0.33924   0.00006   0.00000   0.01590   0.01612   0.35536
   D18        2.37497  -0.00008   0.00000  -0.02115  -0.02091   2.35406
   D19        2.37336  -0.00003   0.00000  -0.00850  -0.00860   2.36476
   D20       -1.88232   0.00000   0.00000   0.00047   0.00040  -1.88192
   D21        0.15340  -0.00014   0.00000  -0.03658  -0.03663   0.11678
   D22        0.40170   0.00004   0.00000   0.01040   0.01047   0.41217
   D23        2.42920   0.00007   0.00000   0.01937   0.01947   2.44867
   D24       -1.81826  -0.00007   0.00000  -0.01768  -0.01756  -1.83581
   D25       -0.92017   0.00006   0.00000   0.01552   0.01552  -0.90466
   D26       -2.99672   0.00005   0.00000   0.01174   0.01174  -2.98498
   D27        1.19963   0.00005   0.00000   0.01390   0.01389   1.21353
   D28        3.13059  -0.00006   0.00000  -0.01429  -0.01429   3.11630
   D29        1.05405  -0.00007   0.00000  -0.01807  -0.01807   1.03598
   D30       -1.03279  -0.00006   0.00000  -0.01592  -0.01592  -1.04870
   D31        1.06319   0.00001   0.00000   0.00370   0.00370   1.06689
   D32       -1.01335   0.00000   0.00000  -0.00008  -0.00008  -1.01343
   D33       -3.10019   0.00001   0.00000   0.00207   0.00207  -3.09811
   D34        0.90968  -0.00005   0.00000  -0.01283  -0.01291   0.89676
   D35       -1.20939  -0.00006   0.00000  -0.01604  -0.01610  -1.22549
   D36        2.99782  -0.00005   0.00000  -0.01255  -0.01261   2.98521
   D37       -3.13567  -0.00002   0.00000  -0.00584  -0.00586  -3.14153
   D38        1.02845  -0.00003   0.00000  -0.00905  -0.00904   1.01940
   D39       -1.04752  -0.00002   0.00000  -0.00556  -0.00556  -1.05308
   D40       -1.08112  -0.00001   0.00000  -0.00198  -0.00192  -1.08305
   D41        3.08300  -0.00002   0.00000  -0.00519  -0.00511   3.07789
   D42        1.00703  -0.00001   0.00000  -0.00170  -0.00162   1.00540
   D43       -0.04881   0.00000   0.00000   0.00067   0.00062  -0.04819
   D44        3.06479   0.00001   0.00000   0.00361   0.00364   3.06843
   D45        3.11683  -0.00005   0.00000  -0.01369  -0.01368   3.10315
   D46        0.00137  -0.00006   0.00000  -0.01681  -0.01682  -0.01544
   D47        0.10881  -0.00007   0.00000  -0.01807  -0.01810   0.09071
   D48       -1.63429  -0.00015   0.00000  -0.03812  -0.03814  -1.67243
   D49       -2.63051  -0.00020   0.00000  -0.05189  -0.05173  -2.68224
   D50        1.84969  -0.00026   0.00000  -0.06817  -0.06816   1.78153
   D51       -0.14507   0.00012   0.00000   0.03004   0.03033  -0.11474
   D52        2.71631   0.00004   0.00000   0.01060   0.01089   2.72719
   D53        1.09409   0.00003   0.00000   0.00898   0.00898   1.10307
   D54       -1.85881   0.00013   0.00000   0.03290   0.03288  -1.82592
   D55       -2.32745   0.00002   0.00000   0.00561   0.00578  -2.32167
   D56        0.53393  -0.00005   0.00000  -0.01382  -0.01367   0.52026
   D57       -1.08828  -0.00006   0.00000  -0.01545  -0.01558  -1.10386
   D58        2.24200   0.00003   0.00000   0.00847   0.00833   2.25033
   D59        1.94713   0.00002   0.00000   0.00438   0.00458   1.95171
   D60       -1.47468  -0.00006   0.00000  -0.01506  -0.01486  -1.48954
   D61       -3.09689  -0.00006   0.00000  -0.01668  -0.01677  -3.11367
   D62        0.23339   0.00003   0.00000   0.00724   0.00714   0.24053
   D63       -0.85881  -0.00001   0.00000  -0.00164  -0.00165  -0.86045
   D64       -2.93084  -0.00007   0.00000  -0.01683  -0.01695  -2.94778
   D65        1.35075  -0.00007   0.00000  -0.01700  -0.01705   1.33371
   D66       -2.54920  -0.00006   0.00000  -0.01651  -0.01638  -2.56558
   D67        1.66196  -0.00012   0.00000  -0.03169  -0.03169   1.63027
   D68       -0.33964  -0.00012   0.00000  -0.03187  -0.03178  -0.37142
   D69        0.15964   0.00006   0.00000   0.01600   0.01607   0.17571
   D70       -1.91239   0.00000   0.00000   0.00081   0.00077  -1.91162
   D71        2.36920   0.00000   0.00000   0.00064   0.00067   2.36987
   D72        1.94410   0.00010   0.00000   0.02649   0.02646   1.97056
   D73       -0.12793   0.00004   0.00000   0.01130   0.01116  -0.11677
   D74       -2.12952   0.00004   0.00000   0.01112   0.01106  -2.11846
   D75        2.79105  -0.00012   0.00000  -0.03119  -0.03134   2.75971
   D76        1.58997  -0.00005   0.00000  -0.01208  -0.01200   1.57797
   D77       -0.11451  -0.00005   0.00000  -0.01193  -0.01186  -0.12638
   D78       -1.74160  -0.00015   0.00000  -0.03874  -0.03876  -1.78036
   D79       -1.07178   0.00001   0.00000   0.00162   0.00159  -1.07019
   D80       -3.13747   0.00000   0.00000  -0.00074  -0.00074  -3.13820
   D81        0.90992  -0.00002   0.00000  -0.00435  -0.00433   0.90560
   D82        3.09116   0.00002   0.00000   0.00420   0.00418   3.09534
   D83        1.02548   0.00001   0.00000   0.00184   0.00185   1.02733
   D84       -1.21032  -0.00001   0.00000  -0.00177  -0.00174  -1.21206
   D85        1.00501   0.00000   0.00000  -0.00008  -0.00011   1.00490
   D86       -1.06068  -0.00001   0.00000  -0.00243  -0.00244  -1.06312
   D87        2.98671  -0.00002   0.00000  -0.00605  -0.00603   2.98069
   D88       -3.08561   0.00001   0.00000   0.00380   0.00380  -3.08182
   D89        1.07710   0.00003   0.00000   0.00778   0.00777   1.08487
   D90       -1.01039   0.00001   0.00000   0.00378   0.00377  -1.00662
   D91       -1.03250   0.00002   0.00000   0.00493   0.00493  -1.02757
   D92        3.13021   0.00003   0.00000   0.00891   0.00890   3.13912
   D93        1.04272   0.00002   0.00000   0.00491   0.00490   1.04763
   D94        1.20851  -0.00003   0.00000  -0.00848  -0.00846   1.20005
   D95       -0.91197  -0.00002   0.00000  -0.00449  -0.00448  -0.91645
   D96       -2.99946  -0.00003   0.00000  -0.00850  -0.00848  -3.00794
   D97       -0.77164   0.00002   0.00000   0.00592   0.00593  -0.76571
   D98       -2.92644   0.00001   0.00000   0.00179   0.00180  -2.92464
   D99        1.30736   0.00001   0.00000   0.00174   0.00165   1.30901
   D100      -2.78913   0.00006   0.00000   0.01541   0.01544  -2.77369
   D101       1.33926   0.00004   0.00000   0.01129   0.01131   1.35057
   D102      -0.71013   0.00004   0.00000   0.01124   0.01116  -0.69897
   D103       1.26603   0.00005   0.00000   0.01423   0.01431   1.28034
   D104      -0.88876   0.00004   0.00000   0.01011   0.01017  -0.87859
   D105      -2.93815   0.00004   0.00000   0.01006   0.01003  -2.92813
   D106      -3.10747   0.00000   0.00000  -0.00087  -0.00088  -3.10835
   D107       0.00051  -0.00002   0.00000  -0.00545  -0.00544  -0.00492
   D108      -2.40334  -0.00008   0.00000  -0.02030  -0.02034  -2.42368
   D109      -0.40958   0.00001   0.00000   0.00272   0.00274  -0.40684
   D110       1.62242   0.00001   0.00000   0.00273   0.00273   1.62515
   D111      -0.17312  -0.00006   0.00000  -0.01634  -0.01643  -0.18954
   D112       1.82064   0.00003   0.00000   0.00668   0.00665   1.82729
   D113      -2.43054   0.00003   0.00000   0.00669   0.00664  -2.42390
   D114       1.79348  -0.00004   0.00000  -0.01033  -0.01039   1.78309
   D115      -2.49596   0.00005   0.00000   0.01269   0.01269  -2.48326
   D116      -0.46395   0.00005   0.00000   0.01270   0.01269  -0.45127
   D117      -0.88644   0.00009   0.00000   0.02418   0.02417  -0.86227
   D118       2.28888   0.00011   0.00000   0.02889   0.02887   2.31775
   D119      -3.08688   0.00000   0.00000   0.00032   0.00026  -3.08662
   D120       0.08844   0.00002   0.00000   0.00503   0.00496   0.09340
   D121       1.19704   0.00003   0.00000   0.00779   0.00775   1.20479
   D122      -1.91083   0.00005   0.00000   0.01250   0.01245  -1.89838
   D123      -3.06123   0.00004   0.00000   0.01147   0.01138  -3.04985
   D124       0.04433   0.00003   0.00000   0.00677   0.00673   0.05106
         Item               Value     Threshold  Converged?
 Maximum Force            0.000263     0.000450     YES
 RMS     Force            0.000063     0.000300     YES
 Maximum Displacement     0.340467     0.001800     NO 
 RMS     Displacement     0.055872     0.001200     NO 
 Predicted change in Energy=-2.424725D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 05:12:59 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.816219   -0.436296    0.870493
      2          6           0        4.088930    0.473872    0.896571
      3          6           0        5.371819   -0.329202    1.047957
      4          1           0        5.308223   -1.006191    1.893333
      5          1           0        6.201812    0.348473    1.219395
      6          1           0        5.594883   -0.909088    0.159569
      7          6           0        4.181871    1.457994   -0.272215
      8          1           0        3.275310    2.036099   -0.391093
      9          1           0        4.383671    0.958258   -1.210171
     10          1           0        4.996665    2.153130   -0.101613
     11          6           0        2.518811   -1.163613   -0.422501
     12          8           0        1.457405   -1.105481   -0.980571
     13          7           0        1.613298    0.345203    1.200447
     14          1           0        1.401021    0.241436    2.179142
     15          1           0        1.793730    1.325774    1.046951
     16         29           0        0.027740   -0.034369   -0.046580
     17          1           0       -4.011010    1.191789    1.690712
     18          1           0       -5.207316   -0.938962    2.011735
     19          1           0       -5.541337   -1.027520    0.286133
     20          6           0       -5.335913   -0.350880    1.106714
     21          6           0       -4.110907    0.517312    0.842267
     22          1           0       -4.429842    0.726731   -1.288016
     23          6           0       -4.266174    1.355716   -0.417840
     24          1           0       -3.401438    1.978399   -0.613333
     25          8           0       -3.535735   -1.860665   -0.795681
     26          6           0       -2.806337   -0.306269    0.866064
     27          1           0       -6.205178    0.283607    1.242952
     28          7           0       -1.585568    0.503785    1.109660
     29          6           0       -2.545129   -1.126403   -0.382867
     30          8           0       -1.455778   -1.133213   -0.949087
     31          1           0       -3.277564   -2.367887   -1.570809
     32          1           0       -5.126449    2.008830   -0.315934
     33         17           0        0.133214    1.994509   -1.371081
     34          1           0        3.951421    1.060904    1.799666
     35          1           0        2.932316   -1.227542    1.598163
     36          8           0        3.494113   -1.882616   -0.874392
     37          1           0        3.240112   -2.347512   -1.676145
     38          1           0       -2.886982   -1.024386    1.679355
     39          1           0       -1.746905    1.465866    0.846125
     40          1           0       -1.386666    0.508686    2.098817
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.564890   0.000000
     3  C    2.563991   1.521068   0.000000
     4  H    2.753374   2.161203   1.084905   0.000000
     5  H    3.492826   2.141076   1.085137   1.757216   0.000000
     6  H    2.906874   2.173394   1.084094   1.759983   1.753013
     7  C    2.599832   1.530750   2.520496   3.468498   2.745196
     8  H    2.813379   2.181882   3.472875   4.313568   3.742481
     9  H    2.954801   2.181711   2.780851   3.787558   3.095200
    10  H    3.521997   2.154126   2.761200   3.749426   2.540518
    11  C    1.513035   2.624230   3.316344   3.628869   4.306590
    12  O    2.391782   3.597630   4.476625   4.806036   5.428004
    13  N    1.471948   2.497530   3.821591   3.994851   4.588554
    14  H    2.043201   2.987285   4.168026   4.111507   4.896954
    15  H    2.044874   2.452814   3.942291   4.301870   4.518411
    16  Cu   2.962800   4.200132   5.462976   5.708870   6.314144
    17  H    7.066433   8.170379   9.527015   9.577070  10.258413
    18  H    8.119866   9.468891  10.640431  10.516420  11.508844
    19  H    8.398795   9.765698  10.961979  10.967976  11.860264
    20  C    8.156001   9.463194  10.707914  10.693261  11.559449
    21  C    6.992513   8.200132   9.522656   9.599260  10.320993
    22  H    7.649653   8.798059  10.131353  10.390087  10.929879
    23  C    7.418315   8.503711   9.893352  10.128633  10.643017
    24  H    6.833136   7.787748   9.222523   9.541978   9.911506
    25  O    6.719545   8.151644   9.224364   9.283131  10.186296
    26  C    5.624061   6.939327   8.180210   8.209217   9.038820
    27  H    9.057737  10.301692  11.594844  11.603662  12.407182
    28  N    4.507403   5.678577   7.007347   7.100601   7.789701
    29  C    5.548983   6.943241   8.084606   8.177449   9.013960
    30  O    4.695373   6.060773   7.158959   7.338065   8.095455
    31  H    6.842893   8.272170   9.264232   9.357897  10.248044
    32  H    8.394773   9.420694  10.841596  11.083934  11.551775
    33  Cl   4.258167   4.806482   6.220479   6.814787   6.800579
    34  H    2.096104   1.085861   2.124850   2.474382   2.430747
    35  H    1.081228   2.173661   2.657238   2.404382   3.649231
    36  O    2.365587   3.007183   3.103917   3.423363   4.085748
    37  H    3.212133   3.911466   4.004808   4.337903   4.942080
    38  H    5.790216   7.177805   8.312023   8.198018   9.203394
    39  H    4.943775   5.919761   7.344333   7.548678   8.035545
    40  H    4.479511   5.606137   6.890826   6.867213   7.640945
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.790362   0.000000
     8  H    3.789165   1.081753   0.000000
     9  H    2.613466   1.081767   1.749598   0.000000
    10  H    3.131016   1.084531   1.749444   1.741373   0.000000
    11  C    3.140988   3.108243   3.288074   2.932654   4.152530
    12  O    4.296186   3.807347   3.677198   3.588143   4.890549
    13  N    4.302289   3.163006   2.855593   3.723155   4.051066
    14  H    4.794878   3.901576   3.652381   4.571376   4.667449
    15  H    4.497868   2.731465   2.183486   3.455063   3.501787
    16  Cu   5.639212   4.419826   3.866813   4.616642   5.429401
    17  H    9.951445   8.428953   7.624778   8.884837   9.234436
    18  H   10.959877   9.955836   9.304812  10.294035  10.869614
    19  H   11.137569  10.051384   9.358294  10.231717  11.014371
    20  C   10.985944   9.785790   9.060588  10.077306  10.700106
    21  C    9.833770   8.420043   7.640948   8.750131   9.301326
    22  H   10.259947   8.702195   7.866911   8.816897   9.607351
    23  C   10.134258   8.449920   7.572161   8.695147   9.302476
    24  H    9.479913   7.608795   6.680695   7.874314   8.415493
    25  O    9.229636   8.417183   7.857404   8.416361   9.454847
    26  C    8.452397   7.296804   6.637286   7.589861   8.238439
    27  H   11.909562  10.562467   9.778599  10.890211  11.436095
    28  N    7.379550   6.006950   5.313039   6.420279   6.892990
    29  C    8.160960   7.207211   6.624123   7.282755   8.228797
    30  O    7.140810   6.241442   5.721809   6.208187   7.290561
    31  H    9.156561   8.483330   7.982918   8.359894   9.542588
    32  H   11.121479   9.324706   8.402139   9.609669  10.126410
    33  Cl   6.372095   4.229300   3.291637   4.377910   5.028903
    34  H    3.044955   2.122140   2.491496   3.042448   2.429065
    35  H    3.043062   3.503115   3.837465   3.843292   4.310420
    36  O    2.535758   3.463424   3.954463   2.995768   4.375168
    37  H    3.314190   4.164110   4.568221   3.528878   5.081379
    38  H    8.617718   7.742062   7.185205   8.071099   8.684488
    39  H    7.746845   6.033335   5.203702   6.486137   6.844434
    40  H    7.383278   6.126303   5.501515   6.666956   6.949317
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.200585   0.000000
    13  N    2.393834   2.624047   0.000000
    14  H    3.161038   3.435280   1.006813   0.000000
    15  H    2.980281   3.183545   1.008779   1.616126   0.000000
    16  Cu   2.760787   2.015828   2.052594   2.629792   2.482845
    17  H    7.256180   6.505133   5.708757   5.516504   5.841865
    18  H    8.103642   7.307539   6.987706   6.715019   7.421218
    19  H    8.092384   7.112876   7.342284   7.306850   7.740804
    20  C    8.043365   7.146702   6.984614   6.847424   7.324380
    21  C    6.955452   6.079662   5.737981   5.678440   5.963241
    22  H    7.253020   6.173427   6.546568   6.801151   6.674112
    23  C    7.237615   6.255678   6.181276   6.332696   6.234497
    24  H    6.705073   5.766587   5.577158   5.820529   5.492926
    25  O    6.105954   5.053309   5.946673   6.135141   6.477027
    26  C    5.545506   4.714689   4.479888   4.441397   4.884352
    27  H    8.998676   8.098691   7.818834   7.663713   8.068895
    28  N    4.687608   4.027218   3.204081   3.183133   3.478398
    29  C    5.064233   4.046970   4.686686   4.899691   5.184906
    30  O    4.009436   2.913485   4.028081   4.453849   4.537630
    31  H    6.030494   4.935786   6.241894   6.539102   6.798075
    32  H    8.278028   7.313535   7.105719   7.208116   7.086106
    33  Cl   4.069964   3.393511   3.394645   4.157485   3.008555
    34  H    3.455267   4.317760   2.517561   2.705563   2.300514
    35  H    2.063531   2.973236   2.090817   2.200067   2.849497
    36  O    1.293206   2.182520   3.578491   4.268102   4.108117
    37  H    1.869095   2.281339   4.262865   4.994812   4.795863
    38  H    5.801705   5.094652   4.728387   4.498784   5.275628
    39  H    5.169130   4.496247   3.559830   3.631198   3.549092
    40  H    4.940282   4.491871   3.135854   2.801620   3.448039
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.564334   0.000000
    18  H    5.697435   2.464610   0.000000
    19  H    5.666716   3.039749   1.759863   0.000000
    20  C    5.495365   2.115715   1.086941   1.083233   0.000000
    21  C    4.268817   1.088465   2.165757   2.177595   1.524575
    22  H    4.689400   3.043768   3.777215   2.605909   2.777938
    23  C    4.528562   2.130251   3.471905   2.793104   2.526078
    24  H    4.016429   2.509772   4.320089   3.797862   3.482283
    25  O    4.073680   3.965540   3.394894   2.426291   3.023110
    26  C    2.989789   2.091760   2.734514   2.887343   2.541389
    27  H    6.372854   2.416538   1.755400   1.753636   1.084784
    28  N    2.056517   2.587226   4.001539   4.321018   3.846497
    29  C    2.815188   3.438393   3.585595   3.071579   3.257109
    30  O    2.054946   4.347802   4.783120   4.269512   4.460247
    31  H    4.323611   4.883314   4.312817   3.220169   3.933732
    32  H    5.550935   2.436880   3.756868   3.123145   2.763337
    33  Cl   2.425237   5.214741   6.969215   6.639243   6.446058
    34  H    4.472529   7.964252   9.376934   9.836907   9.419548
    35  H    3.544771   7.353333   8.155239   8.576959   8.329085
    36  O    4.014602   8.506385   9.216022   9.149719   9.178254
    37  H    4.280823   8.743063   9.324351   9.094326   9.234665
    38  H    3.529106   2.484955   2.345576   2.997779   2.603611
    39  H    2.489375   2.431999   4.372218   4.574743   4.031061
    40  H    2.626439   2.742327   4.086640   4.786130   4.161690
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.164182   0.000000
    23  C    1.521479   1.086102   0.000000
    24  H    2.181030   1.754846   1.083384   0.000000
    25  O    2.944227   2.781445   3.319851   3.845738   0.000000
    26  C    1.542969   2.888411   2.557680   2.786120   2.389469
    27  H    2.145027   3.123136   2.769004   3.765511   3.984953
    28  N    2.539491   3.726721   3.200732   2.905266   3.608891
    29  C    2.579614   2.793840   3.020618   3.228958   1.300329
    30  O    3.603178   3.524105   3.791479   3.685166   2.208833
    31  H    3.852502   3.314269   4.021431   4.452225   0.961639
    32  H    2.144150   1.753278   1.084903   1.750724   4.211118
    33  Cl   5.009349   4.736628   4.546575   3.614997   5.353003
    34  H    8.137151   8.938178   8.516638   7.792874   8.445643
    35  H    7.295401   8.145587   7.909219   7.435402   6.925823
    36  O    8.157382   8.352774   8.421240   7.907224   7.030323
    37  H    8.281732   8.272231   8.464134   7.997078   6.850134
    38  H    2.139051   3.775198   3.459087   3.812847   2.691848
    39  H    2.547209   3.506997   2.820719   2.264991   4.118403
    40  H    3.000079   4.558410   3.916961   3.684442   4.313981
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.470176   0.000000
    28  N    1.485194   4.626774   0.000000
    29  C    1.516798   4.245865   2.409545   0.000000
    30  O    2.408862   5.419337   2.633448   1.227737   0.000000
    31  H    3.226558   4.849597   4.277179   1.867873   2.286889
    32  H    3.484210   2.563235   4.103085   4.061696   4.873103
    33  Cl   4.351937   7.066510   3.366087   4.229679   3.533500
    34  H    6.957590  10.201501   5.607561   7.193951   6.450395
    35  H    5.858058   9.268416   4.862860   5.825557   5.074717
    36  O    6.723817  10.161294   5.952691   6.106218   5.006855
    37  H    6.869428  10.230221   6.259217   6.052495   4.904541
    38  H    1.087952   3.593288   2.086513   2.092852   2.994812
    39  H    2.064765   4.629407   1.010485   2.977825   3.172184
    40  H    2.049218   4.899104   1.008969   3.189719   3.462705
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.914137   0.000000
    33  Cl   5.541101   5.364475   0.000000
    34  H    8.681873   9.369207   5.050144   0.000000
    35  H    7.064374   8.892781   5.199327   2.513198   0.000000
    36  O    6.824667   9.474666   5.155040   4.003001   2.618829
    37  H    6.518559   9.530332   5.347806   4.919809   3.474215
    38  H    3.538519   4.265769   5.247902   7.150291   5.823409
    39  H    4.783529   3.614762   2.954710   5.791731   5.451157
    40  H    5.031532   4.697598   4.069140   5.374906   4.681746
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960965   0.000000
    38  H    6.926510   7.109945   0.000000
    39  H    6.452966   6.765651   2.862761   0.000000
    40  H    6.195183   6.619311   2.185681   1.617159   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.33D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.802586   -0.390580    0.884667
      2          6           0        4.076805    0.517812    0.876270
      3          6           0        5.358394   -0.281117    1.057626
      4          1           0        5.293847   -0.925676    1.927911
      5          1           0        6.189540    0.401157    1.203303
      6          1           0        5.580324   -0.894424    0.191681
      7          6           0        4.171141    1.457055   -0.328769
      8          1           0        3.265514    2.031775   -0.469215
      9          1           0        4.371930    0.922009   -1.247262
     10          1           0        4.987116    2.156771   -0.184583
     11          6           0        2.503721   -1.165590   -0.379973
     12          8           0        1.442302   -1.126759   -0.939693
     13          7           0        1.601023    0.404788    1.185112
     14          1           0        1.388769    0.338311    2.167050
     15          1           0        1.783046    1.378580    0.994765
     16         29           0        0.014594   -0.018856   -0.046518
     17          1           0       -4.021780    1.278570    1.643901
     18          1           0       -5.221543   -0.836589    2.045119
     19          1           0       -5.556051   -0.989529    0.324122
     20          6           0       -5.349346   -0.282802    1.118606
     21          6           0       -4.122959    0.572779    0.821478
     22          1           0       -4.441969    0.702336   -1.315139
     23          6           0       -4.277090    1.363379   -0.469294
     24          1           0       -3.411364    1.976821   -0.688221
     25          8           0       -3.552043   -1.866159   -0.725812
     26          6           0       -2.819748   -0.251484    0.876104
     27          1           0       -6.217535    0.357807    1.230965
     28          7           0       -1.597594    0.565144    1.088849
     29          6           0       -2.560143   -1.118513   -0.341083
     30          8           0       -1.470917   -1.148453   -0.906793
     31          1           0       -3.294863   -2.402646   -1.481319
     32          1           0       -5.136264    2.021295   -0.391946
     33         17           0        0.123159    1.958514   -1.446516
     34          1           0        3.940445    1.138672    1.756630
     35          1           0        2.917519   -1.154046    1.641610
     36          8           0        3.477743   -1.902721   -0.804591
     37          1           0        3.222816   -2.397066   -1.588230
     38          1           0       -2.901419   -0.938322    1.715879
     39          1           0       -1.757392    1.516882    0.789283
     40          1           0       -1.398489    0.606971    2.077092
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7232182      0.1653349      0.1570191
 Leave Link  202 at Thu Jul 22 05:12:59 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2150.8821465138 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2788
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.54D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     195
 GePol: Fraction of low-weight points (<1% of avg)   =       6.99%
 GePol: Cavity surface area                          =    367.881 Ang**2
 GePol: Cavity volume                                =    401.595 Ang**3
 Leave Link  301 at Thu Jul 22 05:12:59 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.19D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   585   589   590   590   590 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 22 05:13:00 2021, MaxMem=  4294967296 cpu:        14.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 05:13:00 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999887    0.014630    0.000991    0.003184 Ang=   1.72 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999781    0.020522    0.001529    0.003760 Ang=   2.40 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT=-9.56D-02
 Max alpha theta=  1.201 degrees.
 Max  beta theta=  1.424 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Thu Jul 22 05:13:03 2021, MaxMem=  4294967296 cpu:        36.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23318832.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.02D-14 for    322.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.63D-15 for   2481    308.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for    504.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.79D-12 for   2304   2278.
 E= -2905.09270783479    
 DIIS: error= 2.37D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09270783479     IErMin= 1 ErrMin= 2.37D-03
 ErrMax= 2.37D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-02 BMatP= 1.95D-02
 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.892 Goal=   None    Shift=    0.000
 Gap=   324.624 Goal=   None    Shift=    0.000
 GapD=  103.892 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.45D-03 MaxDP=3.33D-01              OVMax= 1.24D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.31D-03    CP:  9.74D-01
 E= -2905.09880767658     Delta-E=       -0.006099841791 Rises=F Damp=F
 DIIS: error= 2.57D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09880767658     IErMin= 2 ErrMin= 2.57D-04
 ErrMax= 2.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-04 BMatP= 1.95D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03
 Coeff-Com: -0.625D-01 0.106D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.623D-01 0.106D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.95D-04 MaxDP=4.72D-02 DE=-6.10D-03 OVMax= 3.09D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.52D-04    CP:  9.71D-01  1.07D+00
 E= -2905.09899147888     Delta-E=       -0.000183802307 Rises=F Damp=F
 DIIS: error= 1.74D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09899147888     IErMin= 3 ErrMin= 1.74D-04
 ErrMax= 1.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-04 BMatP= 5.05D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03
 Coeff-Com: -0.442D-01 0.403D+00 0.641D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.441D-01 0.403D+00 0.642D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.61D-05 MaxDP=5.17D-03 DE=-1.84D-04 OVMax= 1.52D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.92D-05    CP:  9.71D-01  1.07D+00  8.60D-01
 E= -2905.09902713887     Delta-E=       -0.000035659988 Rises=F Damp=F
 DIIS: error= 9.10D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09902713887     IErMin= 4 ErrMin= 9.10D-05
 ErrMax= 9.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-05 BMatP= 1.94D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.937D-02 0.279D-01 0.268D+00 0.714D+00
 Coeff:     -0.937D-02 0.279D-01 0.268D+00 0.714D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.30D-05 MaxDP=1.56D-03 DE=-3.57D-05 OVMax= 7.33D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.17D-05    CP:  9.71D-01  1.07D+00  8.71D-01  1.09D+00
 E= -2905.09903261768     Delta-E=       -0.000005478812 Rises=F Damp=F
 DIIS: error= 5.15D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09903261768     IErMin= 5 ErrMin= 5.15D-05
 ErrMax= 5.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-06 BMatP= 2.76D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-02-0.394D-01 0.491D-01 0.355D+00 0.634D+00
 Coeff:      0.108D-02-0.394D-01 0.491D-01 0.355D+00 0.634D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.45D-06 MaxDP=1.05D-03 DE=-5.48D-06 OVMax= 3.55D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.49D-06    CP:  9.71D-01  1.07D+00  8.96D-01  1.13D+00  9.28D-01
 E= -2905.09903409132     Delta-E=       -0.000001473639 Rises=F Damp=F
 DIIS: error= 5.19D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09903409132     IErMin= 5 ErrMin= 5.15D-05
 ErrMax= 5.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-07 BMatP= 5.02D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-02-0.154D-01-0.478D-02 0.671D-01 0.206D+00 0.746D+00
 Coeff:      0.104D-02-0.154D-01-0.478D-02 0.671D-01 0.206D+00 0.746D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.86D-06 MaxDP=2.46D-04 DE=-1.47D-06 OVMax= 3.59D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.52D-06    CP:  9.71D-01  1.07D+00  9.03D-01  1.14D+00  9.26D-01
                    CP:  1.10D+00
 E= -2905.09903473866     Delta-E=       -0.000000647337 Rises=F Damp=F
 DIIS: error= 4.83D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09903473866     IErMin= 7 ErrMin= 4.83D-05
 ErrMax= 4.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-07 BMatP= 6.75D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.724D-04 0.567D-02-0.164D-01-0.771D-01-0.108D+00 0.296D+00
 Coeff-Com:  0.900D+00
 Coeff:      0.724D-04 0.567D-02-0.164D-01-0.771D-01-0.108D+00 0.296D+00
 Coeff:      0.900D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.70D-06 MaxDP=2.84D-04 DE=-6.47D-07 OVMax= 4.75D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  9.71D-01  1.07D+00  9.01D-01  1.15D+00  9.50D-01
                    CP:  1.22D+00  1.62D+00
 E= -2905.09903549032     Delta-E=       -0.000000751662 Rises=F Damp=F
 DIIS: error= 4.26D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09903549032     IErMin= 8 ErrMin= 4.26D-05
 ErrMax= 4.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-07 BMatP= 4.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-02 0.222D-01-0.225D-02-0.124D+00-0.314D+00-0.766D+00
 Coeff-Com:  0.500D+00 0.169D+01
 Coeff:     -0.123D-02 0.222D-01-0.225D-02-0.124D+00-0.314D+00-0.766D+00
 Coeff:      0.500D+00 0.169D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.70D-06 MaxDP=3.96D-04 DE=-7.52D-07 OVMax= 1.21D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.71D-06    CP:  9.71D-01  1.07D+00  8.96D-01  1.17D+00  1.00D+00
                    CP:  1.58D+00  2.92D+00  2.79D+00
 E= -2905.09903700776     Delta-E=       -0.000001517436 Rises=F Damp=F
 DIIS: error= 2.96D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09903700776     IErMin= 9 ErrMin= 2.96D-05
 ErrMax= 2.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 3.73D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.720D-03 0.666D-02 0.155D-01 0.529D-02-0.643D-01-0.736D+00
 Coeff-Com: -0.669D+00 0.103D+01 0.142D+01
 Coeff:     -0.720D-03 0.666D-02 0.155D-01 0.529D-02-0.643D-01-0.736D+00
 Coeff:     -0.669D+00 0.103D+01 0.142D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.76D-06 MaxDP=5.17D-04 DE=-1.52D-06 OVMax= 1.59D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.91D-06    CP:  9.71D-01  1.07D+00  8.92D-01  1.17D+00  1.01D+00
                    CP:  1.89D+00  3.00D+00  3.00D+00  2.06D+00
 E= -2905.09903819751     Delta-E=       -0.000001189752 Rises=F Damp=F
 DIIS: error= 1.20D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09903819751     IErMin=10 ErrMin= 1.20D-05
 ErrMax= 1.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-08 BMatP= 2.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.299D-03-0.933D-02 0.101D-01 0.744D-01 0.152D+00 0.396D-01
 Coeff-Com: -0.656D+00-0.409D+00 0.740D+00 0.106D+01
 Coeff:      0.299D-03-0.933D-02 0.101D-01 0.744D-01 0.152D+00 0.396D-01
 Coeff:     -0.656D+00-0.409D+00 0.740D+00 0.106D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.17D-06 MaxDP=3.14D-04 DE=-1.19D-06 OVMax= 1.08D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.08D-07    CP:  9.71D-01  1.07D+00  8.90D-01  1.17D+00  1.01D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  2.92D+00  1.67D+00
 E= -2905.09903849281     Delta-E=       -0.000000295296 Rises=F Damp=F
 DIIS: error= 4.03D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09903849281     IErMin=11 ErrMin= 4.03D-06
 ErrMax= 4.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-09 BMatP= 6.69D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-03-0.316D-02 0.472D-03 0.176D-01 0.467D-01 0.975D-01
 Coeff-Com: -0.617D-01-0.252D+00 0.203D-01 0.252D+00 0.882D+00
 Coeff:      0.160D-03-0.316D-02 0.472D-03 0.176D-01 0.467D-01 0.975D-01
 Coeff:     -0.617D-01-0.252D+00 0.203D-01 0.252D+00 0.882D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.46D-07 MaxDP=8.68D-05 DE=-2.95D-07 OVMax= 1.69D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.76D-07    CP:  9.71D-01  1.07D+00  8.89D-01  1.17D+00  1.02D+00
                    CP:  2.01D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.14D+00
 E= -2905.09903850470     Delta-E=       -0.000000011895 Rises=F Damp=F
 DIIS: error= 2.71D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09903850470     IErMin=12 ErrMin= 2.71D-06
 ErrMax= 2.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 7.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-04 0.596D-03-0.203D-02-0.854D-02-0.122D-01 0.350D-01
 Coeff-Com:  0.125D+00-0.299D-01-0.156D+00-0.123D+00 0.399D+00 0.772D+00
 Coeff:      0.120D-04 0.596D-03-0.203D-02-0.854D-02-0.122D-01 0.350D-01
 Coeff:      0.125D+00-0.299D-01-0.156D+00-0.123D+00 0.399D+00 0.772D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.21D-07 MaxDP=5.01D-05 DE=-1.19D-08 OVMax= 5.30D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.44D-07    CP:  9.71D-01  1.07D+00  8.89D-01  1.17D+00  1.02D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.20D+00  1.41D+00
 E= -2905.09903850811     Delta-E=       -0.000000003404 Rises=F Damp=F
 DIIS: error= 2.52D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09903850811     IErMin=13 ErrMin= 2.52D-06
 ErrMax= 2.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 3.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.353D-04 0.897D-03-0.576D-03-0.655D-02-0.140D-01-0.124D-01
 Coeff-Com:  0.481D-01 0.479D-01-0.486D-01-0.851D-01-0.788D-01 0.208D+00
 Coeff-Com:  0.941D+00
 Coeff:     -0.353D-04 0.897D-03-0.576D-03-0.655D-02-0.140D-01-0.124D-01
 Coeff:      0.481D-01 0.479D-01-0.486D-01-0.851D-01-0.788D-01 0.208D+00
 Coeff:      0.941D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.20D-07 MaxDP=1.54D-05 DE=-3.40D-09 OVMax= 2.64D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.56D-08    CP:  9.71D-01  1.07D+00  8.89D-01  1.17D+00  1.02D+00
                    CP:  2.03D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.22D+00  1.59D+00  1.29D+00
 E= -2905.09903851076     Delta-E=       -0.000000002656 Rises=F Damp=F
 DIIS: error= 2.32D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09903851076     IErMin=14 ErrMin= 2.32D-06
 ErrMax= 2.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 1.52D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-04-0.102D-03 0.104D-02 0.288D-02 0.294D-02-0.223D-01
 Coeff-Com: -0.577D-01 0.313D-01 0.731D-01 0.444D-01-0.240D+00-0.380D+00
 Coeff-Com:  0.242D+00 0.130D+01
 Coeff:     -0.150D-04-0.102D-03 0.104D-02 0.288D-02 0.294D-02-0.223D-01
 Coeff:     -0.577D-01 0.313D-01 0.731D-01 0.444D-01-0.240D+00-0.380D+00
 Coeff:      0.242D+00 0.130D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.77D-07 MaxDP=2.60D-05 DE=-2.66D-09 OVMax= 3.99D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.15D-08    CP:  9.71D-01  1.07D+00  8.89D-01  1.17D+00  1.02D+00
                    CP:  2.04D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.26D+00  1.74D+00  1.65D+00  2.29D+00
 E= -2905.09903851420     Delta-E=       -0.000000003439 Rises=F Damp=F
 DIIS: error= 1.97D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09903851420     IErMin=15 ErrMin= 1.97D-06
 ErrMax= 1.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-10 BMatP= 1.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.485D-04-0.129D-02 0.879D-03 0.951D-02 0.201D-01 0.195D-01
 Coeff-Com: -0.731D-01-0.697D-01 0.758D-01 0.118D+00 0.130D+00-0.325D+00
 Coeff-Com: -0.154D+01 0.339D-01 0.260D+01
 Coeff:      0.485D-04-0.129D-02 0.879D-03 0.951D-02 0.201D-01 0.195D-01
 Coeff:     -0.731D-01-0.697D-01 0.758D-01 0.118D+00 0.130D+00-0.325D+00
 Coeff:     -0.154D+01 0.339D-01 0.260D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.75D-07 MaxDP=5.27D-05 DE=-3.44D-09 OVMax= 1.11D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.00D-07    CP:  9.71D-01  1.07D+00  8.91D-01  1.17D+00  1.02D+00
                    CP:  2.06D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.31D+00  2.00D+00  2.53D+00  3.00D+00  3.00D+00
 E= -2905.09903852093     Delta-E=       -0.000000006727 Rises=F Damp=F
 DIIS: error= 1.03D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09903852093     IErMin=16 ErrMin= 1.03D-06
 ErrMax= 1.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 8.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.931D-05 0.238D-04-0.528D-03-0.137D-02-0.102D-02 0.123D-01
 Coeff-Com:  0.262D-01-0.161D-01-0.345D-01-0.247D-01 0.132D+00 0.196D+00
 Coeff-Com: -0.181D+00-0.711D+00 0.706D-01 0.153D+01
 Coeff:      0.931D-05 0.238D-04-0.528D-03-0.137D-02-0.102D-02 0.123D-01
 Coeff:      0.262D-01-0.161D-01-0.345D-01-0.247D-01 0.132D+00 0.196D+00
 Coeff:     -0.181D+00-0.711D+00 0.706D-01 0.153D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.36D-07 MaxDP=4.46D-05 DE=-6.73D-09 OVMax= 7.96D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.42D-07    CP:  9.71D-01  1.07D+00  8.91D-01  1.17D+00  1.01D+00
                    CP:  2.07D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.34D+00  2.13D+00  2.97D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00
 E= -2905.09903852333     Delta-E=       -0.000000002399 Rises=F Damp=F
 DIIS: error= 4.03D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09903852333     IErMin=17 ErrMin= 4.03D-07
 ErrMax= 4.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 2.93D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-04 0.542D-03-0.576D-03-0.455D-02-0.863D-02-0.166D-02
 Coeff-Com:  0.409D-01 0.221D-01-0.479D-01-0.593D-01 0.103D-01 0.219D+00
 Coeff-Com:  0.527D+00-0.343D+00-0.987D+00 0.685D+00 0.949D+00
 Coeff:     -0.162D-04 0.542D-03-0.576D-03-0.455D-02-0.863D-02-0.166D-02
 Coeff:      0.409D-01 0.221D-01-0.479D-01-0.593D-01 0.103D-01 0.219D+00
 Coeff:      0.527D+00-0.343D+00-0.987D+00 0.685D+00 0.949D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.64D-07 MaxDP=2.71D-05 DE=-2.40D-09 OVMax= 3.69D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.64D-08    CP:  9.71D-01  1.07D+00  8.92D-01  1.17D+00  1.01D+00
                    CP:  2.07D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.36D+00  2.18D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.27D+00  1.53D+00
 E= -2905.09903852379     Delta-E=       -0.000000000468 Rises=F Damp=F
 DIIS: error= 2.93D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09903852379     IErMin=18 ErrMin= 2.93D-07
 ErrMax= 2.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-11 BMatP= 1.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-05-0.300D-04 0.170D-03 0.481D-03 0.548D-03-0.283D-02
 Coeff-Com: -0.986D-02 0.502D-02 0.984D-02 0.962D-02-0.342D-01-0.576D-01
 Coeff-Com:  0.311D-01 0.199D+00 0.203D-01-0.471D+00-0.468D-02 0.130D+01
 Coeff:     -0.157D-05-0.300D-04 0.170D-03 0.481D-03 0.548D-03-0.283D-02
 Coeff:     -0.986D-02 0.502D-02 0.984D-02 0.962D-02-0.342D-01-0.576D-01
 Coeff:      0.311D-01 0.199D+00 0.203D-01-0.471D+00-0.468D-02 0.130D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.61D-08 MaxDP=1.44D-05 DE=-4.68D-10 OVMax= 1.48D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.19D-08    CP:  9.71D-01  1.07D+00  8.92D-01  1.17D+00  1.01D+00
                    CP:  2.08D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.36D+00  2.18D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.44D+00  1.75D+00  1.71D+00
 E= -2905.09903852391     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 2.60D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09903852391     IErMin=19 ErrMin= 2.60D-07
 ErrMax= 2.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 3.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.308D-05-0.119D-03 0.150D-03 0.106D-02 0.191D-02-0.683D-04
 Coeff-Com: -0.100D-01-0.419D-02 0.121D-01 0.134D-01-0.747D-02-0.565D-01
 Coeff-Com: -0.116D+00 0.109D+00 0.230D+00-0.230D+00-0.217D+00 0.190D+00
 Coeff-Com:  0.109D+01
 Coeff:      0.308D-05-0.119D-03 0.150D-03 0.106D-02 0.191D-02-0.683D-04
 Coeff:     -0.100D-01-0.419D-02 0.121D-01 0.134D-01-0.747D-02-0.565D-01
 Coeff:     -0.116D+00 0.109D+00 0.230D+00-0.230D+00-0.217D+00 0.190D+00
 Coeff:      0.109D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.83D-08 MaxDP=5.98D-06 DE=-1.16D-10 OVMax= 5.54D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.17D-08    CP:  9.71D-01  1.07D+00  8.92D-01  1.17D+00  1.01D+00
                    CP:  2.08D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.36D+00  2.16D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.49D+00  1.84D+00  1.92D+00  1.33D+00
 E= -2905.09903852399     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 2.29D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09903852399     IErMin=20 ErrMin= 2.29D-07
 ErrMax= 2.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-12 BMatP= 1.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.935D-06 0.635D-05-0.747D-04-0.146D-03-0.115D-03 0.130D-02
 Coeff-Com:  0.460D-02-0.368D-02-0.311D-02-0.434D-02 0.169D-01 0.240D-01
 Coeff-Com: -0.296D-01-0.899D-01 0.148D-01 0.217D+00-0.156D-01-0.661D+00
 Coeff-Com:  0.136D+00 0.139D+01
 Coeff:      0.935D-06 0.635D-05-0.747D-04-0.146D-03-0.115D-03 0.130D-02
 Coeff:      0.460D-02-0.368D-02-0.311D-02-0.434D-02 0.169D-01 0.240D-01
 Coeff:     -0.296D-01-0.899D-01 0.148D-01 0.217D+00-0.156D-01-0.661D+00
 Coeff:      0.136D+00 0.139D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.97D-08 MaxDP=5.64D-06 DE=-7.55D-11 OVMax= 5.12D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09903852396     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 1.92D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09903852399     IErMin=20 ErrMin= 1.92D-07
 ErrMax= 1.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-12 BMatP= 9.66D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.572D-04-0.927D-04-0.634D-03-0.101D-02 0.490D-03 0.546D-02
 Coeff-Com:  0.244D-02-0.760D-02-0.750D-02 0.491D-02 0.356D-01 0.783D-01
 Coeff-Com: -0.681D-01-0.156D+00 0.137D+00 0.167D+00-0.538D-01-0.869D+00
 Coeff-Com: -0.265D+00 0.200D+01
 Coeff:      0.572D-04-0.927D-04-0.634D-03-0.101D-02 0.490D-03 0.546D-02
 Coeff:      0.244D-02-0.760D-02-0.750D-02 0.491D-02 0.356D-01 0.783D-01
 Coeff:     -0.681D-01-0.156D+00 0.137D+00 0.167D+00-0.538D-01-0.869D+00
 Coeff:     -0.265D+00 0.200D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.92D-08 MaxDP=6.29D-06 DE= 2.36D-11 OVMax= 6.84D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.92D-08    CP:  1.00D+00
 E= -2905.09903852398     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.09903852399     IErMin=20 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-12 BMatP= 5.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.260D-04 0.134D-04-0.273D-04-0.309D-03-0.246D-02 0.264D-02
 Coeff-Com:  0.513D-03 0.158D-02-0.776D-02-0.846D-02 0.179D-01 0.434D-01
 Coeff-Com: -0.146D-01-0.114D+00 0.157D-01 0.363D+00-0.543D-01-0.819D+00
 Coeff-Com: -0.953D-01 0.167D+01
 Coeff:      0.260D-04 0.134D-04-0.273D-04-0.309D-03-0.246D-02 0.264D-02
 Coeff:      0.513D-03 0.158D-02-0.776D-02-0.846D-02 0.179D-01 0.434D-01
 Coeff:     -0.146D-01-0.114D+00 0.157D-01 0.363D+00-0.543D-01-0.819D+00
 Coeff:     -0.953D-01 0.167D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.09D-08 MaxDP=5.91D-06 DE=-1.55D-11 OVMax= 5.70D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.31D-08    CP:  1.00D+00  1.71D+00
 E= -2905.09903852411     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 6.16D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09903852411     IErMin=20 ErrMin= 6.16D-08
 ErrMax= 6.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 2.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.334D-04 0.372D-05-0.224D-03-0.345D-03-0.125D-03 0.114D-02
 Coeff-Com:  0.379D-03-0.155D-02-0.745D-02-0.187D-01 0.210D-01 0.421D-01
 Coeff-Com: -0.531D-01-0.525D-01 0.517D-01 0.369D+00 0.267D-02-0.966D+00
 Coeff-Com:  0.299D+00 0.131D+01
 Coeff:      0.334D-04 0.372D-05-0.224D-03-0.345D-03-0.125D-03 0.114D-02
 Coeff:      0.379D-03-0.155D-02-0.745D-02-0.187D-01 0.210D-01 0.421D-01
 Coeff:     -0.531D-01-0.525D-01 0.517D-01 0.369D+00 0.267D-02-0.966D+00
 Coeff:      0.299D+00 0.131D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.17D-08 MaxDP=4.09D-06 DE=-1.36D-10 OVMax= 3.51D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.32D-09    CP:  1.00D+00  2.14D+00  1.94D+00
 E= -2905.09903852415     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 2.08D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09903852415     IErMin=20 ErrMin= 2.08D-08
 ErrMax= 2.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-13 BMatP= 1.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.222D-04-0.171D-03 0.428D-03-0.434D-03 0.421D-03-0.323D-03
 Coeff-Com:  0.416D-03-0.615D-03-0.657D-02-0.292D-02 0.118D-01 0.111D-01
 Coeff-Com: -0.147D-01-0.738D-01 0.103D+00 0.220D+00-0.213D+00-0.439D+00
 Coeff-Com:  0.372D+00 0.103D+01
 Coeff:     -0.222D-04-0.171D-03 0.428D-03-0.434D-03 0.421D-03-0.323D-03
 Coeff:      0.416D-03-0.615D-03-0.657D-02-0.292D-02 0.118D-01 0.111D-01
 Coeff:     -0.147D-01-0.738D-01 0.103D+00 0.220D+00-0.213D+00-0.439D+00
 Coeff:      0.372D+00 0.103D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.57D-09 MaxDP=1.81D-06 DE=-3.82D-11 OVMax= 1.29D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.51D-09    CP:  1.00D+00  2.32D+00  2.17D+00  1.49D+00
 E= -2905.09903852414     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 6.08D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09903852415     IErMin=20 ErrMin= 6.08D-09
 ErrMax= 6.08D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-14 BMatP= 2.72D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.831D-04 0.340D-03-0.310D-03-0.239D-03-0.266D-03 0.144D-02
 Coeff-Com:  0.201D-02-0.276D-02-0.878D-02 0.151D-02 0.208D-01 0.122D-02
 Coeff-Com: -0.620D-01-0.158D-01 0.118D+00 0.890D-01-0.241D+00-0.143D+00
 Coeff-Com:  0.347D+00 0.893D+00
 Coeff:      0.831D-04 0.340D-03-0.310D-03-0.239D-03-0.266D-03 0.144D-02
 Coeff:      0.201D-02-0.276D-02-0.878D-02 0.151D-02 0.208D-01 0.122D-02
 Coeff:     -0.620D-01-0.158D-01 0.118D+00 0.890D-01-0.241D+00-0.143D+00
 Coeff:      0.347D+00 0.893D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.14D-09 MaxDP=5.82D-07 DE= 8.19D-12 OVMax= 4.30D-07

 Error on total polarization charges =  0.01632
 SCF Done:  E(UBHandHLYP) =  -2905.09903852     A.U. after   25 cycles
            NFock= 25  Conv=0.31D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900680393322D+03 PE=-1.117629308911D+04 EE= 3.219631510755D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 22 05:24:46 2021, MaxMem=  4294967296 cpu:     11203.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.87803516D+02


 **** Warning!!: The largest beta MO coefficient is  0.86594886D+02

 Leave Link  801 at Thu Jul 22 05:24:46 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 22 05:24:47 2021, MaxMem=  4294967296 cpu:        24.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 05:24:47 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     276
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 05:38:59 2021, MaxMem=  4294967296 cpu:     13601.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.20D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.29D+01 5.88D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.29D-01 8.46D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.25D-03 4.22D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.93D-05 6.39D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.73D-07 5.56D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.90D-09 4.02D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.82D-11 5.36D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.50D-13 2.85D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 4.95D-15 3.18D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D-15 2.48D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.66D-14
 Solved reduced A of dimension   871 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.12 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 07:02:03 2021, MaxMem=  4294967296 cpu:     79713.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     276
 Leave Link  701 at Thu Jul 22 07:02:24 2021, MaxMem=  4294967296 cpu:       309.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 07:02:24 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 07:12:08 2021, MaxMem=  4294967296 cpu:      9299.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.12513955D-01-2.97956799D+00 4.22578429D+00
 Polarizability= 2.47511127D+02 2.58553351D-01 2.03893539D+02
                -5.90405160D-01 1.47400336D+00 1.99968898D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.002225495    0.009111795   -0.006201721
      2        6          -0.002141813   -0.006153774   -0.004501303
      3        6           0.000424111    0.000065470    0.000637940
      4        1           0.000975201   -0.000674636    0.000459614
      5        1           0.000205927   -0.000152406    0.000345203
      6        1          -0.000610028   -0.000089963   -0.000090428
      7        6          -0.002031567   -0.003318943    0.003064983
      8        1          -0.002007003    0.002473560   -0.001180433
      9        1          -0.000148321   -0.003149409   -0.002427492
     10        1          -0.000322920    0.000029385    0.001503345
     11        6           0.023073487    0.003670198    0.009627447
     12        8          -0.023253124    0.001365322   -0.009277386
     13        7          -0.002807447   -0.000469121    0.002051051
     14        1          -0.000242938    0.000678597    0.000649998
     15        1          -0.000689310    0.000780477    0.001206600
     16       29          -0.004952162   -0.002000426   -0.001046129
     17        1           0.000350450   -0.000198824   -0.000218434
     18        1          -0.000549571    0.000204708   -0.000469809
     19        1           0.000177322    0.000168042   -0.000014986
     20        6          -0.000668857   -0.000003478    0.000780278
     21        6           0.001578363    0.000170250    0.002554440
     22        1          -0.000335378    0.000125715   -0.000552970
     23        6          -0.001437018   -0.001040037   -0.000590467
     24        1           0.001446944    0.001671565   -0.000216084
     25        8           0.003306008    0.003191633    0.001686345
     26        6           0.005202775   -0.001729454   -0.002315695
     27        1          -0.000122184    0.000339556    0.000019823
     28        7          -0.004557370   -0.000940308    0.000703652
     29        6           0.013380521   -0.002502963   -0.006145027
     30        8          -0.014266870    0.001707240    0.008806833
     31        1           0.000062440    0.000119218    0.000125876
     32        1           0.000403934    0.000159448   -0.000436502
     33       17          -0.000630097    0.000762869   -0.000426048
     34        1           0.000713392   -0.001085860    0.002042016
     35        1           0.001031623    0.000075966    0.004075969
     36        8           0.007140045   -0.003963950   -0.000939141
     37        1          -0.000439590    0.000402111   -0.000226708
     38        1           0.001185902   -0.000368463   -0.002243989
     39        1          -0.000020357   -0.000196900    0.000298517
     40        1          -0.000650016    0.000765792   -0.001119176
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.023253124 RMS     0.004348773
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 07:12:08 2021, MaxMem=  4294967296 cpu:         8.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.023901371 RMS     0.002583134
 Search for a local minimum.
 Step number   7 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .25831D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  0  0 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.98098.
 Iteration  1 RMS(Cart)=  0.04436179 RMS(Int)=  0.00060752
 Iteration  2 RMS(Cart)=  0.00099451 RMS(Int)=  0.00000157
 Iteration  3 RMS(Cart)=  0.00000042 RMS(Int)=  0.00000154
 ITry= 1 IFail=0 DXMaxC= 2.31D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.95721  -0.01103  -0.03768   0.00000  -0.03768   2.91954
    R2        2.85922  -0.00299  -0.00691   0.00000  -0.00691   2.85231
    R3        2.78158   0.00506   0.00782   0.00000   0.00782   2.78940
    R4        2.04322   0.00280   0.00862   0.00000   0.00862   2.05184
    R5        2.87440   0.00142   0.00570   0.00000   0.00570   2.88010
    R6        2.89270  -0.00355  -0.00889   0.00000  -0.00889   2.88380
    R7        2.05198   0.00102   0.00342   0.00000   0.00342   2.05540
    R8        2.05017   0.00072   0.00202   0.00000   0.00202   2.05220
    R9        2.05061   0.00012   0.00020   0.00000   0.00020   2.05081
   R10        2.04864  -0.00001  -0.00118   0.00000  -0.00118   2.04746
   R11        2.04422   0.00313   0.00893   0.00000   0.00893   2.05314
   R12        2.04424   0.00353   0.00946   0.00000   0.00946   2.05371
   R13        2.04947   0.00001   0.00003   0.00000   0.00003   2.04950
   R14        2.26878   0.02390   0.02907   0.00000   0.02907   2.29785
   R15        2.44381   0.00744   0.00665   0.00000   0.00665   2.45045
   R16        3.80936   0.00079   0.00153   0.00000   0.00153   3.81089
   R17        1.90260   0.00061   0.00129   0.00000   0.00129   1.90389
   R18        1.90632   0.00045   0.00171   0.00000   0.00171   1.90803
   R19        3.87884   0.00258   0.01545   0.00000   0.01545   3.89429
   R20        3.88625  -0.00285  -0.01327   0.00000  -0.01327   3.87298
   R21        3.88329  -0.00298  -0.03922   0.00000  -0.03922   3.84407
   R22        4.58303   0.00084   0.02127   0.00000   0.02127   4.60430
   R23        2.05690  -0.00026  -0.00133   0.00000  -0.00133   2.05557
   R24        2.05402  -0.00057  -0.00168   0.00000  -0.00168   2.05234
   R25        2.04701  -0.00013   0.00019   0.00000   0.00019   2.04720
   R26        2.88103   0.00058  -0.00035   0.00000  -0.00035   2.88068
   R27        2.04994   0.00030   0.00082   0.00000   0.00082   2.05077
   R28        2.87518   0.00200   0.00779   0.00000   0.00779   2.88297
   R29        2.91579   0.00012   0.00119   0.00000   0.00119   2.91698
   R30        2.05243   0.00043   0.00110   0.00000   0.00110   2.05354
   R31        2.04730   0.00215   0.00586   0.00000   0.00586   2.05316
   R32        2.05017  -0.00027  -0.00061   0.00000  -0.00061   2.04956
   R33        2.45727  -0.00501  -0.00578   0.00000  -0.00578   2.45148
   R34        1.81724  -0.00015  -0.00043   0.00000  -0.00043   1.81681
   R35        2.80661  -0.00661  -0.01759   0.00000  -0.01759   2.78902
   R36        2.86633  -0.00245  -0.01220   0.00000  -0.01220   2.85413
   R37        2.05593  -0.00152  -0.00339   0.00000  -0.00339   2.05254
   R38        1.90954  -0.00026  -0.00065   0.00000  -0.00065   1.90889
   R39        1.90667  -0.00122  -0.00255   0.00000  -0.00255   1.90413
   R40        2.32009  -0.01736  -0.02202   0.00000  -0.02202   2.29806
   R41        1.81596   0.00011   0.00095   0.00000   0.00095   1.81691
    A1        2.04170  -0.00644  -0.03980   0.00000  -0.03979   2.00191
    A2        1.93062   0.00536   0.03074   0.00000   0.03073   1.96136
    A3        1.90402  -0.00086  -0.00880   0.00000  -0.00880   1.89522
    A4        1.86099   0.00191   0.01335   0.00000   0.01334   1.87434
    A5        1.81776   0.00229   0.02039   0.00000   0.02040   1.83815
    A6        1.90226  -0.00242  -0.01628   0.00000  -0.01628   1.88597
    A7        1.96116   0.00201   0.01072   0.00000   0.01073   1.97188
    A8        1.99389  -0.00507  -0.03211   0.00000  -0.03212   1.96177
    A9        1.79805   0.00102   0.01274   0.00000   0.01274   1.81078
   A10        1.94359   0.00206   0.00649   0.00000   0.00649   1.95007
   A11        1.88542  -0.00181  -0.01609   0.00000  -0.01608   1.86934
   A12        1.87041   0.00181   0.01996   0.00000   0.01996   1.89037
   A13        1.93646   0.00153   0.00589   0.00000   0.00589   1.94235
   A14        1.90828   0.00030  -0.00226   0.00000  -0.00226   1.90601
   A15        1.95454  -0.00105  -0.00088   0.00000  -0.00088   1.95366
   A16        1.88749  -0.00081  -0.00457   0.00000  -0.00457   1.88292
   A17        1.89318  -0.00033  -0.00130   0.00000  -0.00130   1.89188
   A18        1.88193   0.00033   0.00291   0.00000   0.00291   1.88484
   A19        1.95692   0.00243   0.01028   0.00000   0.01028   1.96720
   A20        1.95666  -0.00232  -0.01547   0.00000  -0.01547   1.94119
   A21        1.91514  -0.00165   0.00060   0.00000   0.00060   1.91574
   A22        1.88381   0.00000  -0.00014   0.00000  -0.00014   1.88367
   A23        1.88007  -0.00038  -0.00426   0.00000  -0.00426   1.87580
   A24        1.86747   0.00201   0.00938   0.00000   0.00938   1.87684
   A25        2.15045  -0.00436  -0.01156   0.00000  -0.01156   2.13889
   A26        2.00164   0.00037   0.01058   0.00000   0.01058   2.01222
   A27        2.13086   0.00397   0.00096   0.00000   0.00096   2.13181
   A28        2.02346  -0.00052   0.00304   0.00000   0.00304   2.02650
   A29        1.91292  -0.00130  -0.00310   0.00000  -0.00310   1.90982
   A30        1.91325   0.00062   0.01008   0.00000   0.01008   1.92333
   A31        1.97895   0.00199  -0.00784   0.00000  -0.00783   1.97112
   A32        1.86064  -0.00008  -0.00980   0.00000  -0.00980   1.85084
   A33        1.99176   0.00028  -0.01279   0.00000  -0.01279   1.97897
   A34        1.79823  -0.00159   0.02565   0.00000   0.02565   1.82387
   A35        1.40190   0.00091   0.00236   0.00000   0.00236   1.40425
   A36        2.84356  -0.00009   0.00010   0.00000   0.00010   2.84366
   A37        1.59518  -0.00054  -0.00802   0.00000  -0.00802   1.58716
   A38        1.73212   0.00014   0.02040   0.00000   0.02040   1.75252
   A39        1.78853  -0.00070  -0.00765   0.00000  -0.00765   1.78088
   A40        2.74756   0.00016  -0.00851   0.00000  -0.00851   2.73905
   A41        1.71479   0.00013   0.03129   0.00000   0.03130   1.74609
   A42        1.39033   0.00036   0.01078   0.00000   0.01078   1.40111
   A43        1.69336  -0.00012  -0.02140   0.00000  -0.02140   1.67195
   A44        1.81201  -0.00021  -0.02210   0.00000  -0.02210   1.78991
   A45        1.89148  -0.00012   0.00019   0.00000   0.00019   1.89167
   A46        1.93635   0.00082   0.00594   0.00000   0.00594   1.94229
   A47        1.88251  -0.00018   0.00016   0.00000   0.00016   1.88267
   A48        1.95702  -0.00037  -0.00321   0.00000  -0.00321   1.95381
   A49        1.88444   0.00023   0.00054   0.00000   0.00054   1.88498
   A50        1.90983  -0.00039  -0.00362   0.00000  -0.00362   1.90622
   A51        1.86650  -0.00036   0.00219   0.00000   0.00219   1.86869
   A52        1.88966   0.00055   0.00009   0.00000   0.00009   1.88975
   A53        1.81433  -0.00043  -0.00459   0.00000  -0.00459   1.80974
   A54        1.95569  -0.00067  -0.00612   0.00000  -0.00612   1.94957
   A55        1.95274   0.00233   0.01982   0.00000   0.01982   1.97256
   A56        1.97489  -0.00140  -0.01124   0.00000  -0.01124   1.96365
   A57        1.93886   0.00058   0.00241   0.00000   0.00241   1.94127
   A58        1.96569  -0.00004   0.00283   0.00000   0.00283   1.96852
   A59        1.91225   0.00054   0.00280   0.00000   0.00280   1.91505
   A60        1.88448  -0.00010   0.00006   0.00000   0.00006   1.88454
   A61        1.88010  -0.00052  -0.00226   0.00000  -0.00226   1.87784
   A62        1.87954  -0.00053  -0.00639   0.00000  -0.00639   1.87315
   A63        1.92753  -0.00020   0.00279   0.00000   0.00279   1.93031
   A64        1.98927  -0.00471  -0.02620   0.00000  -0.02620   1.96307
   A65        2.00591   0.00152   0.00597   0.00000   0.00597   2.01188
   A66        1.87672   0.00188   0.01752   0.00000   0.01752   1.89424
   A67        1.86336   0.00225   0.00944   0.00000   0.00944   1.87280
   A68        1.87374   0.00084   0.00640   0.00000   0.00640   1.88014
   A69        1.84564  -0.00166  -0.01218   0.00000  -0.01218   1.83346
   A70        1.99311  -0.00433  -0.01847   0.00000  -0.01847   1.97464
   A71        1.80058   0.00162  -0.00870   0.00000  -0.00870   1.79189
   A72        1.97993   0.00135   0.02312   0.00000   0.02312   2.00305
   A73        1.92334   0.00068  -0.00053   0.00000  -0.00053   1.92281
   A74        1.90232   0.00180   0.00779   0.00000   0.00779   1.91011
   A75        1.85723  -0.00096  -0.00402   0.00000  -0.00402   1.85321
   A76        2.02143  -0.00155  -0.00842   0.00000  -0.00842   2.01300
   A77        2.12515  -0.00027   0.00728   0.00000   0.00728   2.13244
   A78        2.13595   0.00183   0.00130   0.00000   0.00130   2.13724
   A79        2.02088  -0.00014  -0.00389   0.00000  -0.00389   2.01698
   A80        1.94032  -0.00100  -0.00865   0.00000  -0.00865   1.93167
    D1       -1.35608   0.00105  -0.00643   0.00000  -0.00643  -1.36251
    D2        0.87991   0.00129  -0.01583   0.00000  -0.01582   0.86409
    D3        2.90225   0.00168   0.00016   0.00000   0.00017   2.90242
    D4        2.79229  -0.00110  -0.01900   0.00000  -0.01900   2.77329
    D5       -1.25490  -0.00086  -0.02839   0.00000  -0.02839  -1.28330
    D6        0.76744  -0.00048  -0.01240   0.00000  -0.01241   0.75503
    D7        0.70004  -0.00086  -0.01208   0.00000  -0.01209   0.68795
    D8        2.93603  -0.00062  -0.02148   0.00000  -0.02148   2.91455
    D9       -1.32481  -0.00024  -0.00549   0.00000  -0.00549  -1.33031
   D10       -2.21890  -0.00417  -0.02401   0.00000  -0.02401  -2.24291
   D11        0.94598  -0.00319  -0.02305   0.00000  -0.02305   0.92293
   D12       -0.04841  -0.00006  -0.00105   0.00000  -0.00105  -0.04946
   D13        3.11647   0.00092  -0.00009   0.00000  -0.00009   3.11638
   D14        1.96195  -0.00096  -0.00429   0.00000  -0.00430   1.95765
   D15       -1.15636   0.00002  -0.00333   0.00000  -0.00334  -1.15970
   D16       -1.68114  -0.00166  -0.04193   0.00000  -0.04193  -1.72307
   D17        0.35536  -0.00214  -0.04978   0.00000  -0.04978   0.30558
   D18        2.35406  -0.00254  -0.01608   0.00000  -0.01608   2.33798
   D19        2.36476   0.00150  -0.02209   0.00000  -0.02209   2.34267
   D20       -1.88192   0.00102  -0.02994   0.00000  -0.02994  -1.91187
   D21        0.11678   0.00061   0.00376   0.00000   0.00376   0.12053
   D22        0.41217  -0.00097  -0.04452   0.00000  -0.04452   0.36765
   D23        2.44867  -0.00145  -0.05237   0.00000  -0.05237   2.39630
   D24       -1.83581  -0.00185  -0.01867   0.00000  -0.01867  -1.85449
   D25       -0.90466  -0.00155  -0.01631   0.00000  -0.01631  -0.92097
   D26       -2.98498  -0.00168  -0.01284   0.00000  -0.01284  -2.99782
   D27        1.21353  -0.00163  -0.01443   0.00000  -0.01443   1.19909
   D28        3.11630   0.00195   0.01320   0.00000   0.01320   3.12950
   D29        1.03598   0.00182   0.01667   0.00000   0.01667   1.05265
   D30       -1.04870   0.00187   0.01508   0.00000   0.01508  -1.03362
   D31        1.06689  -0.00032  -0.00486   0.00000  -0.00486   1.06203
   D32       -1.01343  -0.00045  -0.00139   0.00000  -0.00139  -1.01482
   D33       -3.09811  -0.00040  -0.00298   0.00000  -0.00298  -3.10109
   D34        0.89676  -0.00013   0.00699   0.00000   0.00699   0.90375
   D35       -1.22549  -0.00020   0.01104   0.00000   0.01104  -1.21445
   D36        2.98521  -0.00016   0.00868   0.00000   0.00869   2.99390
   D37       -3.14153   0.00014   0.00021   0.00000   0.00021  -3.14132
   D38        1.01940   0.00007   0.00426   0.00000   0.00426   1.02366
   D39       -1.05308   0.00011   0.00191   0.00000   0.00191  -1.05117
   D40       -1.08305   0.00019  -0.00338   0.00000  -0.00338  -1.08643
   D41        3.07789   0.00012   0.00067   0.00000   0.00067   3.07855
   D42        1.00540   0.00016  -0.00168   0.00000  -0.00168   1.00372
   D43       -0.04819  -0.00026  -0.00295   0.00000  -0.00295  -0.05113
   D44        3.06843  -0.00138  -0.00386   0.00000  -0.00386   3.06457
   D45        3.10315  -0.00030   0.01574   0.00000   0.01574   3.11890
   D46       -0.01544   0.00079   0.01688   0.00000   0.01688   0.00144
   D47        0.09071   0.00037   0.00404   0.00000   0.00405   0.09475
   D48       -1.67243  -0.00015   0.02255   0.00000   0.02255  -1.64987
   D49       -2.68224   0.00031   0.01083   0.00000   0.01083  -2.67141
   D50        1.78153   0.00061   0.03349   0.00000   0.03349   1.81502
   D51       -0.11474  -0.00065  -0.00358   0.00000  -0.00358  -0.11832
   D52        2.72719  -0.00066  -0.00402   0.00000  -0.00402   2.72317
   D53        1.10307   0.00003  -0.01076   0.00000  -0.01076   1.09231
   D54       -1.82592  -0.00088  -0.02018   0.00000  -0.02018  -1.84610
   D55       -2.32167  -0.00082   0.01818   0.00000   0.01818  -2.30349
   D56        0.52026  -0.00083   0.01774   0.00000   0.01774   0.53800
   D57       -1.10386  -0.00014   0.01100   0.00000   0.01101  -1.09286
   D58        2.25033  -0.00105   0.00158   0.00000   0.00158   2.25191
   D59        1.95171   0.00010   0.02056   0.00000   0.02056   1.97227
   D60       -1.48954   0.00009   0.02012   0.00000   0.02012  -1.46943
   D61       -3.11367   0.00078   0.01338   0.00000   0.01338  -3.10029
   D62        0.24053  -0.00013   0.00396   0.00000   0.00396   0.24449
   D63       -0.86045   0.00019  -0.00702   0.00000  -0.00703  -0.86748
   D64       -2.94778   0.00059   0.00845   0.00000   0.00846  -2.93933
   D65        1.33371   0.00016   0.00783   0.00000   0.00783   1.34154
   D66       -2.56558  -0.00056   0.01008   0.00000   0.01008  -2.55550
   D67        1.63027  -0.00017   0.02556   0.00000   0.02556   1.65584
   D68       -0.37142  -0.00060   0.02494   0.00000   0.02494  -0.34648
   D69        0.17571  -0.00038   0.00241   0.00000   0.00241   0.17812
   D70       -1.91162   0.00001   0.01789   0.00000   0.01789  -1.89373
   D71        2.36987  -0.00042   0.01727   0.00000   0.01727   2.38714
   D72        1.97056  -0.00055  -0.01593   0.00000  -0.01593   1.95464
   D73       -0.11677  -0.00015  -0.00045   0.00000  -0.00044  -0.11721
   D74       -2.11846  -0.00058  -0.00107   0.00000  -0.00107  -2.11953
   D75        2.75971   0.00015  -0.00356   0.00000  -0.00356   2.75615
   D76        1.57797  -0.00080   0.00234   0.00000   0.00234   1.58031
   D77       -0.12638   0.00014  -0.00224   0.00000  -0.00224  -0.12861
   D78       -1.78036   0.00014   0.01409   0.00000   0.01409  -1.76627
   D79       -1.07019  -0.00007   0.00072   0.00000   0.00072  -1.06947
   D80       -3.13820  -0.00013   0.00271   0.00000   0.00271  -3.13550
   D81        0.90560   0.00039   0.00665   0.00000   0.00665   0.91225
   D82        3.09534  -0.00024  -0.00150   0.00000  -0.00150   3.09384
   D83        1.02733  -0.00030   0.00049   0.00000   0.00049   1.02781
   D84       -1.21206   0.00022   0.00443   0.00000   0.00443  -1.20763
   D85        1.00490  -0.00003   0.00227   0.00000   0.00227   1.00717
   D86       -1.06312  -0.00009   0.00425   0.00000   0.00425  -1.05887
   D87        2.98069   0.00043   0.00820   0.00000   0.00819   2.98888
   D88       -3.08182  -0.00011  -0.00237   0.00000  -0.00237  -3.08418
   D89        1.08487  -0.00037  -0.00620   0.00000  -0.00620   1.07867
   D90       -1.00662  -0.00005  -0.00188   0.00000  -0.00188  -1.00850
   D91       -1.02757  -0.00060  -0.00319   0.00000  -0.00319  -1.03076
   D92        3.13912  -0.00086  -0.00702   0.00000  -0.00702   3.13209
   D93        1.04763  -0.00054  -0.00270   0.00000  -0.00270   1.04492
   D94        1.20005   0.00085   0.00938   0.00000   0.00938   1.20942
   D95       -0.91645   0.00059   0.00554   0.00000   0.00554  -0.91091
   D96       -3.00794   0.00091   0.00986   0.00000   0.00986  -2.99808
   D97       -0.76571   0.00051  -0.00031   0.00000  -0.00031  -0.76603
   D98       -2.92464   0.00012   0.00394   0.00000   0.00394  -2.92070
   D99        1.30901   0.00000   0.00345   0.00000   0.00345   1.31246
   D100      -2.77369   0.00010  -0.00953   0.00000  -0.00953  -2.78323
   D101       1.35057  -0.00029  -0.00528   0.00000  -0.00528   1.34529
   D102      -0.69897  -0.00042  -0.00578   0.00000  -0.00577  -0.70474
   D103       1.28034   0.00021  -0.00846   0.00000  -0.00846   1.27187
   D104      -0.87859  -0.00018  -0.00421   0.00000  -0.00421  -0.88280
   D105      -2.92813  -0.00030  -0.00470   0.00000  -0.00470  -2.93283
   D106      -3.10835  -0.00027   0.00137   0.00000   0.00137  -3.10698
   D107      -0.00492   0.00030   0.00626   0.00000   0.00626   0.00133
   D108      -2.42368  -0.00041   0.00080   0.00000   0.00080  -2.42287
   D109      -0.40684  -0.00060  -0.02166   0.00000  -0.02166  -0.42851
   D110       1.62515  -0.00033  -0.02228   0.00000  -0.02228   1.60287
   D111      -0.18954  -0.00004  -0.00294   0.00000  -0.00294  -0.19249
   D112       1.82729  -0.00023  -0.02541   0.00000  -0.02541   1.80188
   D113      -2.42390   0.00004  -0.02602   0.00000  -0.02602  -2.44992
   D114       1.78309  -0.00049  -0.00948   0.00000  -0.00948   1.77361
   D115      -2.48326  -0.00069  -0.03195   0.00000  -0.03195  -2.51521
   D116      -0.45127  -0.00042  -0.03257   0.00000  -0.03257  -0.48383
   D117      -0.86227  -0.00196  -0.01366   0.00000  -0.01366  -0.87592
   D118       2.31775  -0.00248  -0.01870   0.00000  -0.01870   2.29905
   D119      -3.08662   0.00132   0.00901   0.00000   0.00901  -3.07761
   D120       0.09340   0.00080   0.00397   0.00000   0.00397   0.09737
   D121       1.20479   0.00012   0.00320   0.00000   0.00320   1.20799
   D122      -1.89838  -0.00040  -0.00184   0.00000  -0.00184  -1.90022
   D123      -3.04985  -0.00099  -0.00506   0.00000  -0.00506  -3.05491
   D124       0.05106  -0.00046  -0.00003   0.00000  -0.00003   0.05103
         Item               Value     Threshold  Converged?
 Maximum Force            0.023901     0.000450     NO 
 RMS     Force            0.002583     0.000300     NO 
 Maximum Displacement     0.231368     0.001800     NO 
 RMS     Displacement     0.044473     0.001200     NO 
 Predicted change in Energy=-6.710333D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 07:12:09 2021, MaxMem=  4294967296 cpu:        10.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.803257   -0.400294    0.889564
      2          6           0        4.080479    0.468945    0.891172
      3          6           0        5.356394   -0.348543    1.054213
      4          1           0        5.300898   -0.996814    1.923701
      5          1           0        6.196281    0.324488    1.193387
      6          1           0        5.558841   -0.960824    0.183563
      7          6           0        4.154319    1.396322   -0.318508
      8          1           0        3.252172    1.987395   -0.449641
      9          1           0        4.323041    0.835824   -1.234179
     10          1           0        4.982094    2.087141   -0.201018
     11          6           0        2.528787   -1.115642   -0.410884
     12          8           0        1.454951   -1.053160   -0.977944
     13          7           0        1.594746    0.376013    1.229689
     14          1           0        1.371271    0.238993    2.202484
     15          1           0        1.772834    1.363877    1.120715
     16         29           0        0.012809   -0.005660   -0.034657
     17          1           0       -3.990487    1.155426    1.708374
     18          1           0       -5.237957   -0.959160    1.981276
     19          1           0       -5.538584   -1.014111    0.248681
     20          6           0       -5.335619   -0.354962    1.084106
     21          6           0       -4.091321    0.494136    0.850614
     22          1           0       -4.383428    0.740031   -1.285512
     23          6           0       -4.221848    1.353446   -0.403185
     24          1           0       -3.347585    1.973421   -0.581340
     25          8           0       -3.493488   -1.867829   -0.796756
     26          6           0       -2.786137   -0.329785    0.869088
     27          1           0       -6.193706    0.296725    1.213301
     28          7           0       -1.596184    0.504003    1.128019
     29          6           0       -2.510681   -1.129493   -0.382200
     30          8           0       -1.431977   -1.112316   -0.943415
     31          1           0       -3.235209   -2.368517   -1.575806
     32          1           0       -5.073905    2.017262   -0.304913
     33         17           0        0.020630    2.041963   -1.355138
     34          1           0        3.975938    1.080395    1.784610
     35          1           0        2.918255   -1.185793    1.630309
     36          8           0        3.511016   -1.827006   -0.869885
     37          1           0        3.258537   -2.267718   -1.686249
     38          1           0       -2.853735   -1.065782    1.665000
     39          1           0       -1.774085    1.459675    0.853381
     40          1           0       -1.411256    0.526203    2.118275
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544952   0.000000
     3  C    2.558964   1.524082   0.000000
     4  H    2.768301   2.168868   1.085977   0.000000
     5  H    3.482848   2.142153   1.085242   1.755251   0.000000
     6  H    2.899289   2.174972   1.083468   1.759520   1.754451
     7  C    2.551987   1.526043   2.524658   3.474082   2.757583
     8  H    2.774176   2.188507   3.485102   4.328457   3.759332
     9  H    2.889293   2.170381   2.776199   3.779811   3.108628
    10  H    3.481958   2.150430   2.765549   3.758570   2.554518
    11  C    1.509378   2.571773   3.275715   3.626156   4.254194
    12  O    2.394107   3.564238   4.455042   4.818094   5.393774
    13  N    1.476088   2.510398   3.834810   4.012714   4.601966
    14  H    2.045246   3.018646   4.188667   4.128791   4.930143
    15  H    2.056088   2.485723   3.972242   4.320288   4.544501
    16  Cu   2.965893   4.198613   5.464166   5.725509   6.312877
    17  H    7.017526   8.141227   9.489681   9.539830  10.233568
    18  H    8.134205   9.490051  10.652351  10.539080  11.533010
    19  H    8.388910   9.753903  10.944972  10.968153  11.848686
    20  C    8.141326   9.454044  10.692056  10.688891  11.552415
    21  C    6.952462   8.171939   9.487406   9.570174  10.294708
    22  H    7.594718   8.743522  10.075884  10.349003  10.874183
    23  C    7.355195   8.449044   9.836844  10.080715  10.589863
    24  H    6.755067   7.720614   9.155643   9.481234   9.846522
    25  O    6.681791   8.103986   9.168137   9.246664  10.132055
    26  C    5.589876   6.912950   8.144657   8.182743   9.012052
    27  H    9.029727  10.280676  11.569204  11.588953  12.390034
    28  N    4.497743   5.681710   7.005042   7.103190   7.794806
    29  C    5.512445   6.900715   8.035174   8.145892   8.967035
    30  O    4.669475   6.021069   7.117292   7.318833   8.051127
    31  H    6.812857   8.225355   9.209394   9.327017  10.191845
    32  H    8.325925   9.361125  10.781252  11.031225  11.494672
    33  Cl   4.329702   4.899252   6.323755   6.918540   6.898070
    34  H    2.090150   1.087672   2.116838   2.467724   2.418856
    35  H    1.085788   2.152962   2.641476   2.408066   3.635560
    36  O    2.373203   2.949068   3.048512   3.420091   4.012065
    37  H    3.213933   3.848119   3.948971   4.337993   4.862322
    38  H    5.748541   7.144055   8.264000   8.159027   9.168318
    39  H    4.940936   5.937920   7.358921   7.565402   8.057976
    40  H    4.486674   5.627452   6.906410   6.885525   7.666206
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.789426   0.000000
     8  H    3.796534   1.086477   0.000000
     9  H    2.600988   1.086774   1.757378   0.000000
    10  H    3.125801   1.084549   1.750541   1.751447   0.000000
    11  C    3.091693   2.993468   3.186476   2.775857   4.039873
    12  O    4.266092   3.704241   3.571285   3.443814   4.786004
    13  N    4.312257   3.160595   2.857229   3.704816   4.055737
    14  H    4.801182   3.929398   3.691674   4.569442   4.714925
    15  H    4.540521   2.782783   2.245714   3.511113   3.545340
    16  Cu   5.631913   4.381579   3.825958   4.552477   5.394561
    17  H    9.899154   8.396675   7.602980   8.824710   9.220688
    18  H   10.945439   9.952495   9.309878  10.245672  10.885394
    19  H   11.097744  10.004212   9.315260  10.142622  10.977461
    20  C   10.948393   9.751576   9.032672  10.004105  10.680384
    21  C    9.781999   8.376835   7.605746   8.675517   9.272025
    22  H   10.193126   8.617363   7.781837   8.707148   9.523856
    23  C   10.067870   8.376705   7.501001   8.600791   9.235352
    24  H    9.408469   7.528657   6.601085   7.781955   8.339132
    25  O    9.150320   8.329007   7.777350   8.282464   9.371882
    26  C    8.396834   7.249812   6.600723   7.504851   8.205612
    27  H   11.864407  10.518421   9.739012  10.811233  11.406331
    28  N    7.364245   5.996412   5.309992   6.381795   6.895390
    29  C    8.091089   7.127834   6.552099   7.161570   8.156055
    30  O    7.082695   6.155524   5.638552   6.082765   7.206107
    31  H    9.078122   8.388083   7.894829   8.216547   9.448121
    32  H   11.052733   9.249101   8.327388   9.516403  10.056778
    33  Cl   6.485069   4.310318   3.356451   4.469916   5.094130
    34  H    3.038998   2.134182   2.517610   3.048504   2.443073
    35  H    3.019334   3.463099   3.808781   3.776989   4.280804
    36  O    2.460409   3.332821   3.846201   2.807625   4.234619
    37  H    3.239687   4.012272   4.431166   3.312025   4.913386
    38  H    8.542664   7.688243   7.146726   7.970411   8.650038
    39  H    7.751082   6.043452   5.219158   6.474723   6.866689
    40  H    7.384891   6.137641   5.520582   6.649584   6.977862
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.215971   0.000000
    13  N    2.406023   2.633575   0.000000
    14  H    3.163001   3.433916   1.007495   0.000000
    15  H    3.010859   3.216750   1.009686   1.611471   0.000000
    16  Cu   2.775564   2.016636   2.060769   2.628701   2.511614
    17  H    7.221492   6.461188   5.659634   5.461908   5.796954
    18  H    8.128299   7.318527   7.002386   6.720595   7.435608
    19  H    8.094925   7.100399   7.333431   7.289287   7.737707
    20  C    8.041300   7.131014   6.970328   6.825388   7.313402
    21  C    6.928824   6.041430   5.699913   5.633166   5.934452
    22  H    7.210217   6.115293   6.495946   6.747867   6.639178
    23  C    7.188013   6.192588   6.120001   6.270126   6.185353
    24  H    6.641018   5.690504   5.500743   5.746782   5.430214
    25  O    6.081323   5.018323   5.918736   6.090978   6.469526
    26  C    5.523072   4.682054   4.452002   4.402896   4.869911
    27  H    8.984133   8.070049   7.788873   7.629593   8.038231
    28  N    4.691147   4.021101   3.195114   3.167095   3.477027
    29  C    5.039569   4.010857   4.660393   4.860338   5.179203
    30  O    3.996405   2.887741   4.012301   4.425033   4.545655
    31  H    6.012519   4.907668   6.223481   6.503402   6.803123
    32  H    8.223579   7.246131   7.037017   7.140698   7.024042
    33  Cl   4.141611   3.432104   3.454643   4.210891   3.108033
    34  H    3.425933   4.305709   2.544438   2.768910   2.318358
    35  H    2.079201   2.993632   2.086004   2.179579   2.841213
    36  O    1.296724   2.199527   3.596331   4.276250   4.143127
    37  H    1.867182   2.286869   4.273197   4.996761   4.824401
    38  H    5.769170   5.054709   4.696514   4.454436   5.254011
    39  H    5.171589   4.482718   3.558785   3.633648   3.558269
    40  H    4.961476   4.505119   3.138183   2.798577   3.440240
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.518037   0.000000
    18  H    5.704708   2.470249   0.000000
    19  H    5.649355   3.038782   1.759342   0.000000
    20  C    5.475337   2.116686   1.086051   1.083332   0.000000
    21  C    4.228165   1.087761   2.169157   2.175248   1.524390
    22  H    4.631155   3.048001   3.780129   2.600989   2.778627
    23  C    4.462656   2.133406   3.473655   2.786404   2.524119
    24  H    3.938003   2.515001   4.329035   3.796678   3.485306
    25  O    4.042597   3.957619   3.403867   2.450344   3.036420
    26  C    2.959039   2.088232   2.764868   2.903303   2.558656
    27  H    6.337954   2.415914   1.755132   1.754413   1.085219
    28  N    2.049494   2.548304   4.016392   4.315139   3.837072
    29  C    2.784203   3.432373   3.612903   3.095080   3.275702
    30  O    2.034192   4.326733   4.802370   4.277260   4.463501
    31  H    4.302076   4.875906   4.318579   3.235538   3.942240
    32  H    5.480867   2.443334   3.756683   3.116347   2.761398
    33  Cl   2.436491   5.124462   6.913113   6.543445   6.354885
    34  H    4.493955   7.967143   9.438979   9.862664   9.447541
    35  H    3.550556   7.295076   8.166906   8.570677   8.313547
    36  O    4.031422   8.474366   9.242663   9.154630   9.178668
    37  H    4.287123   8.705730   9.346309   9.094219   9.230006
    38  H    3.497108   2.495567   2.407471   3.035959   2.646215
    39  H    2.475642   2.394999   4.372793   4.544968   4.003831
    40  H    2.635518   2.686331   4.107154   4.785686   4.152900
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.169983   0.000000
    23  C    1.525602   1.086686   0.000000
    24  H    2.189046   1.757863   1.086483   0.000000
    25  O    2.941107   2.798537   3.325961   3.850051   0.000000
    26  C    1.543597   2.887585   2.552099   2.779159   2.375070
    27  H    2.142554   3.117321   2.760056   3.759316   4.002098
    28  N    2.510530   3.694533   3.155986   2.854558   3.595846
    29  C    2.579617   2.796118   3.015546   3.219960   1.297269
    30  O    3.587665   3.501326   3.762341   3.649990   2.200486
    31  H    3.849055   3.326523   4.025109   4.455785   0.961414
    32  H    2.149565   1.752042   1.084579   1.748861   4.222980
    33  Cl   4.916223   4.592995   4.402146   3.456635   5.286519
    34  H    8.142279   8.911818   8.489092   7.747851   8.434915
    35  H    7.250121   8.094776   7.846267   7.357498   6.889577
    36  O    8.132856   8.311720   8.374382   7.846459   7.005005
    37  H    8.251298   8.222334   8.409236   7.927732   6.822093
    38  H    2.151323   3.782386   3.464359   3.811389   2.666984
    39  H    2.510350   3.449845   2.753505   2.190494   4.092870
    40  H    2.964918   4.523859   3.865426   3.623773   4.308652
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481741   0.000000
    28  N    1.475885   4.602983   0.000000
    29  C    1.510341   4.259624   2.405280   0.000000
    30  O    2.394008   5.413952   2.632544   1.216083   0.000000
    31  H    3.214903   4.861619   4.271820   1.866767   2.286833
    32  H    3.481493   2.553268   4.054355   4.059330   4.844129
    33  Cl   4.295383   6.946992   3.338484   4.172802   3.497007
    34  H    6.967958  10.215781   5.640202   7.187133   6.441711
    35  H    5.818273   9.241190   4.846428   5.790225   5.055094
    36  O    6.702227  10.150445   5.958919   6.081546   4.994935
    37  H    6.842764  10.214140   6.258663   6.023286   4.887502
    38  H    1.086157   3.635363   2.081828   2.076722   2.971092
    39  H    2.055886   4.584217   1.010141   2.961929   3.156050
    40  H    2.045356   4.872727   1.007620   3.194126   3.472625
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.922503   0.000000
    33  Cl   5.486485   5.201717   0.000000
    34  H    8.671102   9.335067   5.140729   0.000000
    35  H    7.038688   8.824924   5.265694   2.505615   0.000000
    36  O    6.804639   9.423294   5.233277   3.964275   2.648300
    37  H    6.495467   9.470942   5.400651   4.875591   3.505126
    38  H    3.513612   4.279588   5.200123   7.159944   5.773342
    39  H    4.763496   3.541379   2.904758   5.837276   5.442442
    40  H    5.035121   4.637898   4.051225   5.425893   4.681208
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961469   0.000000
    38  H    6.893124   7.073570   0.000000
    39  H    6.457880   6.757993   2.863966   0.000000
    40  H    6.220568   6.639832   2.195591   1.613372   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.33D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.799895   -0.381760    0.886735
      2          6           0        4.076525    0.488269    0.874776
      3          6           0        5.353146   -0.325957    1.048273
      4          1           0        5.298887   -0.961807    1.926963
      5          1           0        6.192700    0.349551    1.177066
      6          1           0        5.555216   -0.950449    0.186252
      7          6           0        4.148627    1.398361   -0.348066
      8          1           0        3.245956    1.986900   -0.486776
      9          1           0        4.316895    0.824982   -1.255811
     10          1           0        4.976036    2.091339   -0.241197
     11          6           0        2.524727   -1.115753   -0.403133
     12          8           0        1.450331   -1.062078   -0.970034
     13          7           0        1.591166    0.398507    1.216876
     14          1           0        1.368672    0.275216    2.191731
     15          1           0        1.768480    1.384836    1.093670
     16         29           0        0.008335   -0.002206   -0.040441
     17          1           0       -3.994159    1.180922    1.689560
     18          1           0       -5.239935   -0.930394    1.993721
     19          1           0       -5.542106   -1.010235    0.262363
     20          6           0       -5.338828   -0.339111    1.088122
     21          6           0       -4.095324    0.507407    0.841404
     22          1           0       -4.389550    0.722637   -1.297738
     23          6           0       -4.227583    1.348672   -0.424393
     24          1           0       -3.353906    1.966631   -0.612172
     25          8           0       -3.497384   -1.877396   -0.772687
     26          6           0       -2.789562   -0.315293    0.870415
     27          1           0       -6.197242    0.313777    1.208808
     28          7           0       -1.599942    0.522897    1.116338
     29          6           0       -2.514702   -1.132568   -0.369603
     30          8           0       -1.436524   -1.122670   -0.932001
     31          1           0       -3.239474   -2.388964   -1.544761
     32          1           0       -5.080003    2.013251   -0.334805
     33         17           0        0.013552    2.026393   -1.389977
     34          1           0        3.972382    1.112320    1.759505
     35          1           0        2.916107   -1.156544    1.638492
     36          8           0        3.507022   -1.832928   -0.852856
     37          1           0        3.254098   -2.285400   -1.662622
     38          1           0       -2.855930   -1.039917    1.676797
     39          1           0       -1.778746    1.474439    0.828273
     40          1           0       -1.414125    0.559333    2.106006
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7259012      0.1666160      0.1583246
 Leave Link  202 at Thu Jul 22 07:12:09 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2156.3073903583 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2762
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.10D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     188
 GePol: Fraction of low-weight points (<1% of avg)   =       6.81%
 GePol: Cavity surface area                          =    367.200 Ang**2
 GePol: Cavity volume                                =    401.318 Ang**3
 Leave Link  301 at Thu Jul 22 07:12:10 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.93D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   584   584   584   584   584 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 22 07:12:13 2021, MaxMem=  4294967296 cpu:        49.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 07:12:14 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000268    0.000018    0.000062 Ang=   0.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999892   -0.014362   -0.000972   -0.003122 Ang=  -1.69 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.90D-02
 Max alpha theta=  1.345 degrees.
 Max  beta theta=  1.371 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Thu Jul 22 07:12:19 2021, MaxMem=  4294967296 cpu:        82.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22885932.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.10D-15 for    312.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.44D-15 for   2287    816.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for    335.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.33D-10 for   2410   2400.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.07D-14 for    173.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.05D-14 for   2305    832.
 Iteration    2 A^-1*A deviation from unit magnitude is 2.00D-15 for    832.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.96D-16 for   1656    123.
 E= -2905.10134370608    
 DIIS: error= 3.58D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10134370608     IErMin= 1 ErrMin= 3.58D-06
 ErrMax= 3.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-08 BMatP= 4.97D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   324.890 Goal=   None    Shift=    0.000
 Gap=   324.979 Goal=   None    Shift=    0.000
 RMSDP=8.06D-06 MaxDP=2.39D-03              OVMax= 3.92D-05

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.63D-06    CP:  1.00D+00
 E= -2905.10134371961     Delta-E=       -0.000000013523 Rises=F Damp=F
 DIIS: error= 4.49D-07 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10134371961     IErMin= 2 ErrMin= 4.49D-07
 ErrMax= 4.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 4.97D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.788D-02 0.101D+01
 Coeff:     -0.788D-02 0.101D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.01D-07 MaxDP=8.22D-05 DE=-1.35D-08 OVMax= 7.31D-06

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.82D-07    CP:  1.00D+00  1.05D+00
 E= -2905.10134371965     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 6.63D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10134371965     IErMin= 2 ErrMin= 4.49D-07
 ErrMax= 6.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 1.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-01 0.565D+00 0.459D+00
 Coeff:     -0.239D-01 0.565D+00 0.459D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.00D-08 MaxDP=1.37D-05 DE=-3.91D-11 OVMax= 3.98D-06

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.78D-08    CP:  1.00D+00  1.05D+00  8.71D-01
 E= -2905.10134371996     Delta-E=       -0.000000000309 Rises=F Damp=F
 DIIS: error= 5.67D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10134371996     IErMin= 4 ErrMin= 5.67D-08
 ErrMax= 5.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-11 BMatP= 1.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.528D-02 0.660D-01 0.111D+00 0.828D+00
 Coeff:     -0.528D-02 0.660D-01 0.111D+00 0.828D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.32D-08 MaxDP=3.48D-06 DE=-3.09D-10 OVMax= 7.19D-07

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.45D-08    CP:  1.00D+00  1.05D+00  9.49D-01  1.15D+00
 E= -2905.10134371997     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 4.06D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10134371997     IErMin= 5 ErrMin= 4.06D-08
 ErrMax= 4.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-12 BMatP= 2.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.528D-03-0.396D-01-0.350D-02 0.388D+00 0.655D+00
 Coeff:      0.528D-03-0.396D-01-0.350D-02 0.388D+00 0.655D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.05D-09 MaxDP=1.44D-06 DE=-1.55D-11 OVMax= 3.30D-07

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.51D-09    CP:  1.00D+00  1.05D+00  9.66D-01  1.24D+00  7.81D-01
 E= -2905.10134372009     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 2.61D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10134372009     IErMin= 6 ErrMin= 2.61D-08
 ErrMax= 2.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 6.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.642D-03-0.258D-01-0.861D-02 0.151D+00 0.363D+00 0.519D+00
 Coeff:      0.642D-03-0.258D-01-0.861D-02 0.151D+00 0.363D+00 0.519D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.45D-09 MaxDP=5.07D-07 DE=-1.16D-10 OVMax= 2.13D-07

 Error on total polarization charges =  0.01634
 SCF Done:  E(UBHandHLYP) =  -2905.10134372     A.U. after    6 cycles
            NFock=  6  Conv=0.25D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900695469480D+03 PE=-1.118711376351D+04 EE= 3.225009559949D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 22 07:15:16 2021, MaxMem=  4294967296 cpu:      2776.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.89664182D+02


 **** Warning!!: The largest beta MO coefficient is  0.89288297D+02

 Leave Link  801 at Thu Jul 22 07:15:16 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 22 07:15:18 2021, MaxMem=  4294967296 cpu:        27.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 07:15:18 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 07:30:01 2021, MaxMem=  4294967296 cpu:     14010.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.07D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.28D+01 6.06D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.22D-01 8.02D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.14D-03 3.98D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.84D-05 6.35D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.76D-07 5.68D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.01D-09 4.24D-06.
     34 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.90D-11 5.56D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.58D-13 3.35D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 5.57D-15 3.87D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.82D-16 1.68D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   867 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 08:52:16 2021, MaxMem=  4294967296 cpu:     78916.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     271
 Leave Link  701 at Thu Jul 22 08:52:42 2021, MaxMem=  4294967296 cpu:       385.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 08:52:42 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 09:02:25 2021, MaxMem=  4294967296 cpu:      9298.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.44673442D-03-3.15996685D+00 4.16873750D+00
 Polarizability= 2.46886390D+02-2.41866685D-01 2.03485188D+02
                -3.05500861D-01 1.21434043D+00 2.00531956D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000124887    0.000145604   -0.000017117
      2        6          -0.000029104   -0.000055602   -0.000204537
      3        6           0.000029764   -0.000013197   -0.000049091
      4        1           0.000012728   -0.000019120   -0.000015294
      5        1           0.000003580   -0.000014980   -0.000002810
      6        1          -0.000009753   -0.000003792   -0.000000383
      7        6          -0.000059465    0.000042882    0.000160048
      8        1           0.000106947    0.000031528    0.000061184
      9        1           0.000008097   -0.000057060   -0.000006070
     10        1          -0.000024268    0.000016501    0.000054068
     11        6           0.000542400    0.000124717    0.000176534
     12        8          -0.000562742   -0.000174305   -0.000324117
     13        7          -0.000237157   -0.000116596    0.000084716
     14        1           0.000001891    0.000079518    0.000019942
     15        1           0.000012979   -0.000061421   -0.000080160
     16       29          -0.000047726   -0.000149721    0.000142427
     17        1          -0.000014444    0.000012388   -0.000006415
     18        1          -0.000006707    0.000002669   -0.000022345
     19        1           0.000001552    0.000005160   -0.000001820
     20        6          -0.000004841   -0.000012231    0.000025600
     21        6           0.000047916    0.000041052    0.000051253
     22        1          -0.000012149    0.000023231   -0.000007077
     23        6          -0.000071605   -0.000028036   -0.000009791
     24        1           0.000044613    0.000032398    0.000003809
     25        8           0.000076170    0.000066700    0.000005857
     26        6           0.000104968   -0.000041058   -0.000084572
     27        1           0.000000172    0.000005659    0.000006551
     28        7          -0.000170694    0.000226345   -0.000238402
     29        6           0.000347180   -0.000109963   -0.000066584
     30        8          -0.000351151    0.000125628    0.000148623
     31        1          -0.000006122    0.000021944   -0.000009097
     32        1           0.000006648    0.000007676   -0.000000388
     33       17          -0.000019914    0.000044167    0.000000498
     34        1           0.000029351   -0.000018396    0.000074048
     35        1           0.000088304    0.000077084    0.000079918
     36        8           0.000026078   -0.000096738   -0.000007361
     37        1          -0.000011951    0.000019398    0.000006062
     38        1          -0.000001597   -0.000034392   -0.000046723
     39        1           0.000016425    0.000056079    0.000077466
     40        1           0.000008738   -0.000201719    0.000021552
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000562742 RMS     0.000117341
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 09:02:26 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000592723 RMS     0.000064336
 Search for a local minimum.
 Step number   8 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .64336D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0 -1  0  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00077   0.00089   0.00126   0.00213   0.00220
     Eigenvalues ---    0.00238   0.00256   0.00291   0.00311   0.00334
     Eigenvalues ---    0.00687   0.00821   0.00912   0.01208   0.01294
     Eigenvalues ---    0.01629   0.01730   0.01970   0.02019   0.02665
     Eigenvalues ---    0.03000   0.03164   0.03487   0.03559   0.03844
     Eigenvalues ---    0.03901   0.04102   0.04270   0.04480   0.04588
     Eigenvalues ---    0.04602   0.04716   0.04727   0.04775   0.04795
     Eigenvalues ---    0.04853   0.04860   0.04897   0.04907   0.04982
     Eigenvalues ---    0.05032   0.05058   0.05087   0.05209   0.05459
     Eigenvalues ---    0.05687   0.05810   0.05867   0.06344   0.07947
     Eigenvalues ---    0.08197   0.09279   0.09498   0.12666   0.12693
     Eigenvalues ---    0.12880   0.13029   0.13167   0.13724   0.13907
     Eigenvalues ---    0.14349   0.14574   0.15214   0.15285   0.15743
     Eigenvalues ---    0.15871   0.16143   0.16187   0.17681   0.17769
     Eigenvalues ---    0.18787   0.19368   0.19460   0.19529   0.21271
     Eigenvalues ---    0.21416   0.23840   0.24735   0.27470   0.27691
     Eigenvalues ---    0.30506   0.30600   0.31412   0.31659   0.31957
     Eigenvalues ---    0.32237   0.34090   0.34353   0.34986   0.35015
     Eigenvalues ---    0.35027   0.35060   0.35191   0.35198   0.35321
     Eigenvalues ---    0.35324   0.35554   0.35653   0.36070   0.36144
     Eigenvalues ---    0.36197   0.36232   0.36925   0.37148   0.46756
     Eigenvalues ---    0.46964   0.47793   0.47820   0.49862   0.50356
     Eigenvalues ---    0.54973   0.55008   0.80633   0.81588
 RFO step:  Lambda=-2.67617935D-05 EMin= 7.72218391D-04
 Quintic linear search produced a step of -0.47841.
 Iteration  1 RMS(Cart)=  0.02360960 RMS(Int)=  0.00014912
 Iteration  2 RMS(Cart)=  0.00030963 RMS(Int)=  0.00004784
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00004784
 ITry= 1 IFail=0 DXMaxC= 9.22D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91954   0.00002  -0.00035   0.00026  -0.00009   2.91945
    R2        2.85231   0.00007  -0.00006   0.00042   0.00051   2.85282
    R3        2.78940   0.00018   0.00007   0.00094   0.00106   2.79046
    R4        2.05184   0.00001   0.00008  -0.00013  -0.00005   2.05179
    R5        2.88010   0.00004   0.00005   0.00039   0.00045   2.88055
    R6        2.88380  -0.00017  -0.00008  -0.00071  -0.00080   2.88301
    R7        2.05540   0.00005   0.00003   0.00025   0.00029   2.05569
    R8        2.05220  -0.00001   0.00002  -0.00006  -0.00004   2.05215
    R9        2.05081   0.00000   0.00000  -0.00003  -0.00003   2.05078
   R10        2.04746   0.00000  -0.00001  -0.00011  -0.00013   2.04733
   R11        2.05314  -0.00008   0.00008  -0.00045  -0.00037   2.05278
   R12        2.05371   0.00004   0.00009   0.00023   0.00032   2.05403
   R13        2.04950   0.00000   0.00000   0.00004   0.00004   2.04954
   R14        2.29785   0.00059   0.00027   0.00063   0.00098   2.29883
   R15        2.45045   0.00005   0.00006  -0.00014  -0.00008   2.45038
   R16        3.81089   0.00006   0.00001   0.00170   0.00163   3.81252
   R17        1.90389   0.00000   0.00001   0.00010   0.00011   1.90400
   R18        1.90803  -0.00004   0.00002  -0.00009  -0.00007   1.90796
   R19        3.89429   0.00009   0.00014  -0.00570  -0.00566   3.88863
   R20        3.87298  -0.00008  -0.00012   0.00237   0.00233   3.87531
   R21        3.84407  -0.00007  -0.00036  -0.00639  -0.00669   3.83738
   R22        4.60430   0.00003   0.00020   0.01052   0.01072   4.61502
   R23        2.05557   0.00000  -0.00001  -0.00004  -0.00005   2.05552
   R24        2.05234  -0.00002  -0.00002  -0.00001  -0.00002   2.05232
   R25        2.04720  -0.00001   0.00000   0.00004   0.00005   2.04725
   R26        2.88068   0.00001   0.00000  -0.00002  -0.00002   2.88066
   R27        2.05077   0.00000   0.00001   0.00002   0.00002   2.05079
   R28        2.88297   0.00004   0.00007   0.00007   0.00014   2.88311
   R29        2.91698   0.00005   0.00001  -0.00015  -0.00014   2.91684
   R30        2.05354   0.00000   0.00001  -0.00015  -0.00014   2.05340
   R31        2.05316   0.00005   0.00005   0.00016   0.00022   2.05337
   R32        2.04956   0.00000  -0.00001  -0.00002  -0.00003   2.04953
   R33        2.45148  -0.00010  -0.00005  -0.00045  -0.00050   2.45098
   R34        1.81681  -0.00001   0.00000  -0.00001  -0.00001   1.81680
   R35        2.78902  -0.00012  -0.00016  -0.00037  -0.00058   2.78844
   R36        2.85413  -0.00005  -0.00011  -0.00023  -0.00046   2.85367
   R37        2.05254  -0.00001  -0.00003   0.00010   0.00007   2.05261
   R38        1.90889   0.00003  -0.00001   0.00003   0.00003   1.90892
   R39        1.90413   0.00002  -0.00002   0.00003   0.00000   1.90413
   R40        2.29806  -0.00037  -0.00020   0.00010  -0.00016   2.29791
   R41        1.81691  -0.00002   0.00001  -0.00003  -0.00002   1.81689
    A1        2.00191   0.00005  -0.00037   0.00161   0.00124   2.00315
    A2        1.96136   0.00015   0.00029   0.00058   0.00084   1.96219
    A3        1.89522  -0.00014  -0.00008  -0.00302  -0.00309   1.89213
    A4        1.87434  -0.00012   0.00013  -0.00008   0.00008   1.87442
    A5        1.83815   0.00003   0.00019   0.00061   0.00078   1.83893
    A6        1.88597   0.00002  -0.00015   0.00026   0.00011   1.88608
    A7        1.97188  -0.00008   0.00010  -0.00012  -0.00002   1.97187
    A8        1.96177   0.00017  -0.00030   0.00198   0.00168   1.96345
    A9        1.81078  -0.00002   0.00012  -0.00065  -0.00053   1.81025
   A10        1.95007  -0.00006   0.00006  -0.00127  -0.00121   1.94886
   A11        1.86934   0.00005  -0.00015  -0.00038  -0.00053   1.86880
   A12        1.89037  -0.00006   0.00019   0.00041   0.00060   1.89097
   A13        1.94235   0.00003   0.00005   0.00078   0.00083   1.94318
   A14        1.90601   0.00001  -0.00002  -0.00062  -0.00064   1.90537
   A15        1.95366  -0.00002  -0.00001   0.00005   0.00004   1.95370
   A16        1.88292  -0.00001  -0.00004  -0.00001  -0.00005   1.88287
   A17        1.89188  -0.00001  -0.00001  -0.00018  -0.00019   1.89168
   A18        1.88484   0.00000   0.00003  -0.00004  -0.00002   1.88482
   A19        1.96720   0.00004   0.00010   0.00093   0.00102   1.96822
   A20        1.94119  -0.00005  -0.00014  -0.00035  -0.00050   1.94069
   A21        1.91574  -0.00004   0.00001  -0.00070  -0.00069   1.91504
   A22        1.88367   0.00004   0.00000   0.00013   0.00013   1.88380
   A23        1.87580  -0.00003  -0.00004  -0.00016  -0.00020   1.87561
   A24        1.87684   0.00005   0.00009   0.00014   0.00023   1.87707
   A25        2.13889   0.00002  -0.00011   0.00042   0.00037   2.13926
   A26        2.01222   0.00001   0.00010   0.00004   0.00012   2.01234
   A27        2.13181  -0.00003   0.00001  -0.00049  -0.00051   2.13130
   A28        2.02650  -0.00006   0.00003  -0.00121  -0.00140   2.02510
   A29        1.90982  -0.00003  -0.00003   0.00045   0.00049   1.91031
   A30        1.92333  -0.00007   0.00009  -0.00044  -0.00030   1.92303
   A31        1.97112   0.00016  -0.00007   0.00171   0.00144   1.97256
   A32        1.85084   0.00003  -0.00009   0.00032   0.00020   1.85103
   A33        1.97897  -0.00004  -0.00012  -0.00051  -0.00055   1.97842
   A34        1.82387  -0.00007   0.00024  -0.00173  -0.00145   1.82243
   A35        1.40425   0.00001   0.00002   0.00141   0.00162   1.40587
   A36        2.84366   0.00002   0.00000  -0.00795  -0.00794   2.83572
   A37        1.58716   0.00001  -0.00008   0.00130   0.00159   1.58875
   A38        1.75252   0.00001   0.00019   0.00895   0.00916   1.76168
   A39        1.78088   0.00000  -0.00007   0.00204   0.00182   1.78270
   A40        2.73905   0.00004  -0.00008   0.02890   0.02879   2.76784
   A41        1.74609  -0.00002   0.00029  -0.01484  -0.01451   1.73158
   A42        1.40111  -0.00001   0.00010   0.00029   0.00022   1.40133
   A43        1.67195  -0.00003  -0.00020  -0.00064  -0.00085   1.67110
   A44        1.78991  -0.00002  -0.00020  -0.01446  -0.01464   1.77527
   A45        1.89167   0.00000   0.00000   0.00008   0.00009   1.89176
   A46        1.94229   0.00001   0.00006  -0.00036  -0.00031   1.94198
   A47        1.88267   0.00000   0.00000  -0.00004  -0.00004   1.88262
   A48        1.95381   0.00000  -0.00003  -0.00005  -0.00008   1.95373
   A49        1.88498   0.00001   0.00000   0.00005   0.00005   1.88504
   A50        1.90622  -0.00001  -0.00003   0.00033   0.00030   1.90652
   A51        1.86869  -0.00001   0.00002  -0.00005  -0.00003   1.86866
   A52        1.88975   0.00000   0.00000  -0.00035  -0.00035   1.88940
   A53        1.80974   0.00000  -0.00004   0.00040   0.00036   1.81010
   A54        1.94957  -0.00001  -0.00006   0.00048   0.00043   1.95000
   A55        1.97256   0.00000   0.00018  -0.00054  -0.00036   1.97220
   A56        1.96365   0.00002  -0.00010   0.00004  -0.00007   1.96358
   A57        1.94127   0.00002   0.00002   0.00005   0.00007   1.94134
   A58        1.96852  -0.00001   0.00003  -0.00068  -0.00066   1.96787
   A59        1.91505   0.00001   0.00003   0.00026   0.00028   1.91533
   A60        1.88454   0.00000   0.00000   0.00014   0.00014   1.88468
   A61        1.87784  -0.00002  -0.00002   0.00015   0.00013   1.87797
   A62        1.87315   0.00000  -0.00006   0.00012   0.00007   1.87321
   A63        1.93031   0.00000   0.00003   0.00037   0.00040   1.93071
   A64        1.96307  -0.00008  -0.00024   0.00087   0.00066   1.96373
   A65        2.01188   0.00007   0.00006   0.00107   0.00115   2.01303
   A66        1.89424   0.00001   0.00016   0.00042   0.00057   1.89481
   A67        1.87280   0.00002   0.00009  -0.00032  -0.00030   1.87250
   A68        1.88014   0.00002   0.00006  -0.00095  -0.00088   1.87926
   A69        1.83346  -0.00004  -0.00011  -0.00137  -0.00148   1.83198
   A70        1.97464  -0.00007  -0.00017  -0.00236  -0.00243   1.97221
   A71        1.79189   0.00006  -0.00008   0.00194   0.00184   1.79372
   A72        2.00305  -0.00002   0.00022  -0.00006   0.00011   2.00316
   A73        1.92281   0.00003  -0.00001   0.00090   0.00088   1.92368
   A74        1.91011   0.00000   0.00007  -0.00092  -0.00089   1.90922
   A75        1.85321   0.00001  -0.00004   0.00100   0.00098   1.85419
   A76        2.01300  -0.00002  -0.00008   0.00075   0.00071   2.01371
   A77        2.13244  -0.00002   0.00007  -0.00002   0.00008   2.13252
   A78        2.13724   0.00004   0.00001  -0.00072  -0.00077   2.13647
   A79        2.01698   0.00001  -0.00004   0.00116   0.00126   2.01825
   A80        1.93167  -0.00003  -0.00008  -0.00026  -0.00034   1.93134
    D1       -1.36251   0.00009  -0.00006   0.01158   0.01153  -1.35098
    D2        0.86409   0.00007  -0.00015   0.01141   0.01128   0.87537
    D3        2.90242   0.00008   0.00000   0.01247   0.01249   2.91491
    D4        2.77329   0.00009  -0.00017   0.00994   0.00975   2.78304
    D5       -1.28330   0.00008  -0.00026   0.00977   0.00950  -1.27380
    D6        0.75503   0.00008  -0.00011   0.01083   0.01071   0.76574
    D7        0.68795   0.00006  -0.00011   0.01126   0.01114   0.69910
    D8        2.91455   0.00005  -0.00020   0.01109   0.01089   2.92544
    D9       -1.33031   0.00005  -0.00005   0.01215   0.01210  -1.31821
   D10       -2.24291  -0.00009  -0.00022   0.00326   0.00301  -2.23989
   D11        0.92293  -0.00005  -0.00021   0.00451   0.00430   0.92723
   D12       -0.04946   0.00004  -0.00001   0.00511   0.00507  -0.04439
   D13        3.11638   0.00008   0.00000   0.00636   0.00635   3.12273
   D14        1.95765   0.00002  -0.00004   0.00566   0.00560   1.96325
   D15       -1.15970   0.00007  -0.00003   0.00691   0.00688  -1.15282
   D16       -1.72307   0.00008  -0.00039  -0.01013  -0.01053  -1.73360
   D17        0.30558   0.00006  -0.00046  -0.00974  -0.01018   0.29540
   D18        2.33798   0.00003  -0.00015  -0.01112  -0.01130   2.32668
   D19        2.34267   0.00001  -0.00021  -0.01256  -0.01278   2.32989
   D20       -1.91187  -0.00001  -0.00028  -0.01217  -0.01244  -1.92430
   D21        0.12053  -0.00005   0.00003  -0.01355  -0.01355   0.10698
   D22        0.36765   0.00002  -0.00041  -0.01335  -0.01378   0.35387
   D23        2.39630   0.00000  -0.00049  -0.01296  -0.01343   2.38287
   D24       -1.85449  -0.00004  -0.00017  -0.01434  -0.01455  -1.86903
   D25       -0.92097   0.00005  -0.00015   0.00471   0.00456  -0.91641
   D26       -2.99782   0.00004  -0.00012   0.00463   0.00451  -2.99331
   D27        1.19909   0.00005  -0.00013   0.00507   0.00493   1.20403
   D28        3.12950  -0.00006   0.00012   0.00318   0.00330   3.13280
   D29        1.05265  -0.00007   0.00015   0.00310   0.00326   1.05590
   D30       -1.03362  -0.00006   0.00014   0.00353   0.00367  -1.02995
   D31        1.06203   0.00002  -0.00005   0.00363   0.00359   1.06562
   D32       -1.01482   0.00000  -0.00001   0.00356   0.00354  -1.01128
   D33       -3.10109   0.00001  -0.00003   0.00399   0.00396  -3.09713
   D34        0.90375   0.00006   0.00006   0.00578   0.00584   0.90959
   D35       -1.21445   0.00002   0.00010   0.00520   0.00531  -1.20915
   D36        2.99390   0.00001   0.00008   0.00570   0.00578   2.99968
   D37       -3.14132   0.00003   0.00000   0.00619   0.00620  -3.13512
   D38        1.02366  -0.00001   0.00004   0.00562   0.00566   1.02933
   D39       -1.05117  -0.00001   0.00002   0.00612   0.00614  -1.04504
   D40       -1.08643   0.00002  -0.00003   0.00524   0.00521  -1.08122
   D41        3.07855  -0.00002   0.00001   0.00467   0.00467   3.08323
   D42        1.00372  -0.00002  -0.00001   0.00516   0.00515   1.00886
   D43       -0.05113   0.00001  -0.00003   0.00672   0.00674  -0.04439
   D44        3.06457  -0.00004  -0.00003   0.00540   0.00538   3.06995
   D45        3.11890  -0.00003   0.00015   0.00040   0.00053   3.11943
   D46        0.00144   0.00002   0.00016   0.00163   0.00180   0.00324
   D47        0.09475  -0.00003   0.00004  -0.01136  -0.01137   0.08339
   D48       -1.64987  -0.00009   0.00021  -0.01981  -0.01953  -1.66940
   D49       -2.67141  -0.00007   0.00010  -0.04159  -0.04137  -2.71278
   D50        1.81502  -0.00006   0.00031  -0.02764  -0.02730   1.78771
   D51       -0.11832   0.00003  -0.00003   0.01359   0.01360  -0.10472
   D52        2.72317   0.00005  -0.00004   0.00591   0.00594   2.72911
   D53        1.09231   0.00005  -0.00010  -0.00994  -0.01012   1.08219
   D54       -1.84610   0.00001  -0.00019   0.00209   0.00193  -1.84417
   D55       -2.30349  -0.00004   0.00017   0.01198   0.01219  -2.29130
   D56        0.53800  -0.00002   0.00016   0.00430   0.00453   0.54253
   D57       -1.09286  -0.00002   0.00010  -0.01155  -0.01153  -1.10439
   D58        2.25191  -0.00006   0.00001   0.00048   0.00052   2.25243
   D59        1.97227  -0.00002   0.00019   0.01288   0.01309   1.98536
   D60       -1.46943   0.00000   0.00019   0.00520   0.00543  -1.46399
   D61       -3.10029   0.00000   0.00012  -0.01065  -0.01063  -3.11092
   D62        0.24449  -0.00003   0.00004   0.00138   0.00142   0.24591
   D63       -0.86748   0.00003  -0.00006  -0.01540  -0.01549  -0.88297
   D64       -2.93933   0.00000   0.00008  -0.01650  -0.01646  -2.95579
   D65        1.34154  -0.00004   0.00007  -0.01885  -0.01881   1.32273
   D66       -2.55550  -0.00002   0.00009  -0.02228  -0.02215  -2.57765
   D67        1.65584  -0.00006   0.00024  -0.02338  -0.02312   1.63271
   D68       -0.34648  -0.00010   0.00023  -0.02574  -0.02547  -0.37195
   D69        0.17812   0.00002   0.00002   0.00748   0.00752   0.18563
   D70       -1.89373  -0.00002   0.00017   0.00638   0.00654  -1.88719
   D71        2.38714  -0.00005   0.00016   0.00403   0.00420   2.39134
   D72        1.95464   0.00000  -0.00015  -0.00710  -0.00723   1.94741
   D73       -0.11721  -0.00003  -0.00001  -0.00820  -0.00820  -0.12541
   D74       -2.11953  -0.00007  -0.00001  -0.01055  -0.01054  -2.13007
   D75        2.75615  -0.00002  -0.00003  -0.01280  -0.01288   2.74327
   D76        1.58031  -0.00004   0.00002   0.00784   0.00799   1.58830
   D77       -0.12861  -0.00003  -0.00002  -0.00251  -0.00256  -0.13117
   D78       -1.76627   0.00000   0.00013  -0.00418  -0.00402  -1.77029
   D79       -1.06947   0.00000   0.00001   0.00435   0.00436  -1.06511
   D80       -3.13550   0.00001   0.00003   0.00454   0.00456  -3.13094
   D81        0.91225  -0.00001   0.00006   0.00453   0.00459   0.91684
   D82        3.09384   0.00000  -0.00001   0.00454   0.00453   3.09837
   D83        1.02781   0.00001   0.00000   0.00472   0.00473   1.03254
   D84       -1.20763  -0.00001   0.00004   0.00471   0.00476  -1.20287
   D85        1.00717  -0.00001   0.00002   0.00429   0.00431   1.01148
   D86       -1.05887   0.00001   0.00004   0.00448   0.00451  -1.05435
   D87        2.98888  -0.00001   0.00008   0.00447   0.00454   2.99342
   D88       -3.08418   0.00001  -0.00002   0.00420   0.00418  -3.08001
   D89        1.07867   0.00001  -0.00006   0.00447   0.00441   1.08308
   D90       -1.00850   0.00001  -0.00002   0.00458   0.00456  -1.00394
   D91       -1.03076   0.00000  -0.00003   0.00420   0.00417  -1.02659
   D92        3.13209  -0.00001  -0.00007   0.00447   0.00440   3.13650
   D93        1.04492   0.00000  -0.00003   0.00458   0.00455   1.04948
   D94        1.20942   0.00000   0.00009   0.00390   0.00399   1.21341
   D95       -0.91091   0.00000   0.00005   0.00416   0.00422  -0.90669
   D96       -2.99808   0.00000   0.00009   0.00428   0.00437  -2.99371
   D97       -0.76603   0.00002   0.00000   0.00766   0.00764  -0.75839
   D98       -2.92070   0.00001   0.00004   0.00651   0.00657  -2.91413
   D99        1.31246   0.00001   0.00003   0.00729   0.00732   1.31978
   D100      -2.78323   0.00003  -0.00009   0.00774   0.00763  -2.77559
   D101       1.34529   0.00002  -0.00005   0.00659   0.00656   1.35184
   D102      -0.70474   0.00002  -0.00005   0.00737   0.00732  -0.69742
   D103       1.27187   0.00003  -0.00008   0.00750   0.00741   1.27928
   D104      -0.88280   0.00002  -0.00004   0.00635   0.00633  -0.87647
   D105      -2.93283   0.00002  -0.00004   0.00714   0.00709  -2.92574
   D106      -3.10698  -0.00002   0.00001  -0.00002  -0.00001  -3.10699
   D107       0.00133   0.00001   0.00006   0.00030   0.00036   0.00169
   D108      -2.42287  -0.00007   0.00001  -0.01203  -0.01203  -2.43490
   D109      -0.42851  -0.00001  -0.00020  -0.01045  -0.01064  -0.43915
   D110       1.60287   0.00001  -0.00021  -0.00926  -0.00947   1.59340
   D111      -0.19249  -0.00002  -0.00003  -0.01026  -0.01029  -0.20278
   D112       1.80188   0.00003  -0.00024  -0.00869  -0.00891   1.79297
   D113      -2.44992   0.00006  -0.00024  -0.00750  -0.00774  -2.45766
   D114       1.77361  -0.00005  -0.00009  -0.01244  -0.01255   1.76106
   D115      -2.51521   0.00001  -0.00030  -0.01087  -0.01116  -2.52638
   D116      -0.48383   0.00003  -0.00030  -0.00968  -0.00999  -0.49383
   D117      -0.87592  -0.00001  -0.00013   0.01160   0.01147  -0.86445
   D118       2.29905  -0.00003  -0.00017   0.01127   0.01109   2.31014
   D119      -3.07761   0.00003   0.00008   0.00992   0.01000  -3.06761
   D120       0.09737   0.00000   0.00004   0.00959   0.00961   0.10698
   D121       1.20799   0.00001   0.00003   0.01178   0.01181   1.21981
   D122      -1.90022  -0.00001  -0.00002   0.01145   0.01143  -1.88879
   D123      -3.05491   0.00000  -0.00005  -0.00378  -0.00381  -3.05872
   D124       0.05103   0.00003   0.00000  -0.00341  -0.00338   0.04765
         Item               Value     Threshold  Converged?
 Maximum Force            0.000593     0.000450     NO 
 RMS     Force            0.000064     0.000300     YES
 Maximum Displacement     0.092179     0.001800     NO 
 RMS     Displacement     0.023586     0.001200     NO 
 Predicted change in Energy=-1.298116D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 09:02:26 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.810731   -0.401333    0.903946
      2          6           0        4.079857    0.479373    0.883761
      3          6           0        5.365160   -0.325334    1.038659
      4          1           0        5.324598   -0.970610    1.911166
      5          1           0        6.199360    0.356795    1.167208
      6          1           0        5.565760   -0.939132    0.168733
      7          6           0        4.133721    1.397884   -0.333185
      8          1           0        3.228315    1.985164   -0.457085
      9          1           0        4.292474    0.830811   -1.246791
     10          1           0        4.960673    2.092207   -0.231403
     11          6           0        2.534878   -1.142886   -0.381757
     12          8           0        1.457857   -1.097944   -0.945542
     13          7           0        1.596035    0.368621    1.238864
     14          1           0        1.373481    0.237417    2.212733
     15          1           0        1.766810    1.356850    1.122117
     16         29           0        0.017692   -0.030757   -0.019613
     17          1           0       -3.985949    1.145369    1.716292
     18          1           0       -5.243223   -0.963252    1.972265
     19          1           0       -5.542885   -1.005923    0.239090
     20          6           0       -5.338389   -0.352929    1.078996
     21          6           0       -4.090948    0.493301    0.852030
     22          1           0       -4.389252    0.763339   -1.280384
     23          6           0       -4.219489    1.366358   -0.392533
     24          1           0       -3.340562    1.980865   -0.567357
     25          8           0       -3.502384   -1.835784   -0.839159
     26          6           0       -2.789576   -0.336665    0.859660
     27          1           0       -6.194472    0.300655    1.211961
     28          7           0       -1.596200    0.486314    1.135145
     29          6           0       -2.514058   -1.118135   -0.402795
     30          8           0       -1.430199   -1.105111   -0.953920
     31          1           0       -3.243820   -2.326247   -1.624585
     32          1           0       -5.065607    2.036175   -0.284333
     33         17           0        0.041409    2.023239   -1.340486
     34          1           0        3.979984    1.096273    1.774165
     35          1           0        2.939784   -1.171553    1.658257
     36          8           0        3.518842   -1.857949   -0.831073
     37          1           0        3.265242   -2.314875   -1.638107
     38          1           0       -2.861662   -1.085621    1.643043
     39          1           0       -1.764287    1.445685    0.867251
     40          1           0       -1.419344    0.497622    2.127059
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544905   0.000000
     3  C    2.559107   1.524319   0.000000
     4  H    2.767327   2.169652   1.085953   0.000000
     5  H    3.482365   2.141882   1.085226   1.755188   0.000000
     6  H    2.901715   2.175161   1.083402   1.759324   1.754374
     7  C    2.553033   1.525622   2.523466   3.473480   2.757156
     8  H    2.778875   2.188698   3.484502   4.328927   3.757262
     9  H    2.887804   2.169785   2.776798   3.779297   3.112602
    10  H    3.482673   2.149572   2.760647   3.755515   2.549924
    11  C    1.509645   2.572979   3.270546   3.615206   4.251678
    12  O    2.395024   3.564991   4.449831   4.809229   5.390902
    13  N    1.476647   2.511521   3.837702   4.018422   4.603898
    14  H    2.046121   3.024761   4.198647   4.142656   4.939279
    15  H    2.056350   2.485350   3.973012   4.324064   4.544188
    16  Cu   2.965022   4.192553   5.459132   5.724900   6.306485
    17  H    7.017624   8.135962   9.490278   9.549955  10.230535
    18  H    8.143908   9.496622  10.668474  10.568000  11.546573
    19  H    8.401813   9.758015  10.958465  10.995421  11.857433
    20  C    8.151144   9.456966  10.703660  10.713232  11.559894
    21  C    6.959615   8.170878   9.493311   9.587352  10.296038
    22  H    7.613640   8.745854  10.085223  10.370702  10.875416
    23  C    7.364074   8.443626   9.837461  10.092475  10.583215
    24  H    6.758551   7.708621   9.148083   9.483632   9.831400
    25  O    6.704587   8.112878   9.189178   9.285927  10.146761
    26  C    5.600856   6.917775   8.156708   8.206545   9.020889
    27  H    9.037773  10.281123  11.577866  11.610081  12.394039
    28  N    4.501379   5.681625   7.009180   7.114934   7.796701
    29  C    5.529444   6.905575   8.049124   8.174394   8.975744
    30  O    4.683210   6.020662   7.124277   7.338535   8.052734
    31  H    6.837862   8.234048   9.230983   9.367875  10.206197
    32  H    8.330075   9.350272  10.776267  11.037089  11.481584
    33  Cl   4.311052   4.862084   6.286370   6.888284   6.854627
    34  H    2.089798   1.087823   2.116754   2.469568   2.416786
    35  H    1.085762   2.150620   2.642429   2.406591   3.633430
    36  O    2.373488   2.952705   3.041989   3.401176   4.010411
    37  H    3.214072   3.851134   3.941193   4.318024   4.859697
    38  H    5.761124   7.156144   8.283955   8.191457   9.187442
    39  H    4.933925   5.923517   7.348123   7.561782   8.043341
    40  H    4.494181   5.638026   6.920359   6.905294   7.680221
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786449   0.000000
     8  H    3.795629   1.086282   0.000000
     9  H    2.599551   1.086945   1.757441   0.000000
    10  H    3.116930   1.084570   1.750272   1.751748   0.000000
    11  C    3.087200   3.002361   3.204875   2.780810   4.046345
    12  O    4.259307   3.710039   3.588686   3.441787   4.791323
    13  N    4.314408   3.157621   2.855484   3.696333   4.056257
    14  H    4.810136   3.930306   3.690929   4.565188   4.720381
    15  H    4.540098   2.778823   2.241574   3.502487   3.545917
    16  Cu   5.625093   4.368185   3.816205   4.530124   5.383762
    17  H    9.898243   8.378136   7.581189   8.798357   9.205002
    18  H   10.958440   9.940681   9.293108  10.223037  10.877108
    19  H   11.109068   9.987116   9.293288  10.115123  10.961045
    20  C   10.957768   9.735526   9.011917   9.978178  10.666139
    21  C    9.786254   8.358719   7.583604   8.648741   9.255386
    22  H   10.202971   8.598890   7.758737   8.682053   9.501965
    23  C   10.068834   8.353481   7.473746   8.571469   9.210223
    24  H    9.401637   7.500641   6.569804   7.749031   8.308776
    25  O    9.167937   8.307992   7.749060   8.248437   9.349963
    26  C    8.405474   7.236269   6.583291   7.480345   8.194889
    27  H   11.871329  10.500617   9.716594  10.784366  11.389917
    28  N    7.366106   5.984893   5.296951   6.361507   6.887592
    29  C    8.101984   7.108316   6.527500   7.130189   8.136785
    30  O    7.087407   6.132496   5.612343   6.048351   7.182487
    31  H    9.096636   8.364507   7.863832   8.179576   9.422175
    32  H   11.049149   9.221575   8.295878   9.484350  10.026576
    33  Cl   6.447622   4.260603   3.307297   4.416130   5.043211
    34  H    3.038909   2.134368   2.516665   3.048654   2.444573
    35  H    3.027945   3.463139   3.810877   3.778695   4.278660
    36  O    2.456362   3.350585   3.872182   2.828562   4.247613
    37  H    3.232603   4.030094   4.459429   3.332218   4.927035
    38  H    8.556663   7.681709   7.136391   7.950189   8.648760
    39  H    7.739824   6.019123   5.193360   6.444501   6.844715
    40  H    7.395335   6.140017   5.521894   6.642194   6.986391
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216489   0.000000
    13  N    2.406759   2.634679   0.000000
    14  H    3.159977   3.430016   1.007554   0.000000
    15  H    3.016661   3.224388   1.009649   1.611608   0.000000
    16  Cu   2.775644   2.017500   2.057773   2.625537   2.507670
    17  H    7.222126   6.461644   5.655954   5.458417   5.787227
    18  H    8.128501   7.310008   7.006227   6.729056   7.432778
    19  H    8.102744   7.100860   7.338467   7.299128   7.732662
    20  C    8.046500   7.130411   6.973695   6.832501   7.308150
    21  C    6.935481   6.045872   5.701488   5.637107   5.927225
    22  H    7.237734   6.145338   6.505849   6.759257   6.634860
    23  C    7.205407   6.213764   6.121867   6.272419   6.174952
    24  H    6.656805   5.713748   5.498341   5.743754   5.415622
    25  O    6.094084   5.015947   5.930553   6.114431   6.465595
    26  C    5.526384   4.677498   4.458117   4.414909   4.868011
    27  H    8.990289   8.072734   7.790850   7.634098   8.031539
    28  N    4.692663   4.020746   3.196087   3.168935   3.473879
    29  C    5.049040   4.008877   4.668870   4.877650   5.174624
    30  O    4.006324   2.888077   4.017248   4.437420   4.537846
    31  H    6.028127   4.906689   6.235852   6.528158   6.798234
    32  H    8.239131   7.267426   7.034084   7.136717   7.008674
    33  Cl   4.142570   3.450230   3.436229   4.193917   3.079853
    34  H    3.427851   4.309584   2.549360   2.779178   2.321897
    35  H    2.080008   2.996881   2.086549   2.178519   2.838333
    36  O    1.296683   2.199629   3.597143   4.272925   4.149638
    37  H    1.866924   2.286309   4.273683   4.992186   4.831739
    38  H    5.764177   5.035789   4.706298   4.473411   5.259256
    39  H    5.171416   4.487592   3.548229   3.621578   3.541398
    40  H    4.961985   4.501666   3.146116   2.806229   3.449603
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.519489   0.000000
    18  H    5.702136   2.468308   0.000000
    19  H    5.651362   3.038788   1.759407   0.000000
    20  C    5.477074   2.116634   1.086039   1.083356   0.000000
    21  C    4.232650   1.087735   2.168919   2.175198   1.524378
    22  H    4.652020   3.047732   3.780227   2.601915   2.777335
    23  C    4.477132   2.133195   3.473814   2.788913   2.524536
    24  H    3.952786   2.515876   4.328698   3.797563   3.485453
    25  O    4.039891   3.956190   3.419932   2.452536   3.041232
    26  C    2.957610   2.088433   2.766023   2.900641   2.558285
    27  H    6.341734   2.417740   1.755107   1.754477   1.085232
    28  N    2.050726   2.546171   4.012828   4.313468   3.835552
    29  C    2.781902   3.432265   3.621221   3.098129   3.279953
    30  O    2.030654   4.327419   4.808517   4.283375   4.469058
    31  H    4.299148   4.874868   4.335055   3.240716   3.948488
    32  H    5.493835   2.441659   3.757705   3.123479   2.764216
    33  Cl   2.442165   5.131682   6.915258   6.546390   6.359426
    34  H    4.493060   7.966294   9.452429   9.872219   9.455978
    35  H    3.557427   7.303237   8.191678   8.602159   8.338696
    36  O    4.031767   8.475310   9.242995   9.164392   9.184987
    37  H    4.287575   8.706610   9.341073   9.100567   9.233328
    38  H    3.488243   2.499341   2.407321   3.027605   2.643703
    39  H    2.478278   2.397256   4.373446   4.547831   4.006751
    40  H    2.636752   2.678762   4.096360   4.777935   4.144971
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170046   0.000000
    23  C    1.525676   1.086614   0.000000
    24  H    2.188741   1.757989   1.086599   0.000000
    25  O    2.937884   2.781484   3.311710   3.829735   0.000000
    26  C    1.543525   2.889422   2.552043   2.776852   2.375171
    27  H    2.142773   3.112022   2.758746   3.759505   4.002349
    28  N    2.510771   3.703061   3.160684   2.859195   3.594934
    29  C    2.580289   2.797581   3.013520   3.211540   1.297005
    30  O    3.591095   3.514781   3.768748   3.649954   2.200228
    31  H    3.847220   3.313009   4.013130   4.436023   0.961407
    32  H    2.149823   1.752052   1.084563   1.748984   4.212310
    33  Cl   4.921810   4.606704   4.414223   3.469474   5.263255
    34  H    8.145787   8.915448   8.485216   7.736641   8.450577
    35  H    7.270003   8.129834   7.867778   7.371150   6.941169
    36  O    8.140646   8.343319   8.394656   7.864951   7.021266
    37  H    8.258339   8.258005   8.433513   7.952140   6.831443
    38  H    2.151706   3.781351   3.464024   3.810321   2.671066
    39  H    2.514084   3.459534   2.760682   2.197535   4.086668
    40  H    2.960268   4.527872   3.865729   3.626426   4.310718
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481897   0.000000
    28  N    1.475579   4.602659   0.000000
    29  C    1.510098   4.262141   2.404574   0.000000
    30  O    2.393217   5.418996   2.631422   1.216001   0.000000
    31  H    3.215003   4.863430   4.270979   1.866778   2.286960
    32  H    3.481293   2.554458   4.056325   4.058830   4.851002
    33  Cl   4.292350   6.954746   3.342551   4.156670   3.478741
    34  H    6.979726  10.220989   5.645726   7.198286   6.446597
    35  H    5.844687   9.262894   4.857708   5.830539   5.091624
    36  O    6.705894  10.157855   5.960305   6.093162   5.007480
    37  H    6.842001  10.220082   6.258690   6.029800   4.896816
    38  H    1.086195   3.635274   2.080945   2.075413   2.965414
    39  H    2.056222   4.588731   1.010155   2.957760   3.151959
    40  H    2.044474   4.866009   1.007621   3.195189   3.472939
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.913848   0.000000
    33  Cl   5.458156   5.215098   0.000000
    34  H    8.686108   9.324352   5.106141   0.000000
    35  H    7.095586   8.840219   5.253545   2.497695   0.000000
    36  O    6.825142   9.442240   5.235996   3.965772   2.646359
    37  H    6.509086   9.495651   5.413031   4.877539   3.504159
    38  H    3.516048   4.279925   5.195601   7.182337   5.802102
    39  H    4.756652   3.545918   2.910020   5.825910   5.440948
    40  H    5.037637   4.634349   4.060194   5.443864   4.691260
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961456   0.000000
    38  H    6.886840   7.058042   0.000000
    39  H    6.458309   6.761272   2.865937   0.000000
    40  H    6.219722   6.635659   2.195726   1.613978   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.97D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.806495   -0.359808    0.897034
      2          6           0        4.073950    0.522222    0.848959
      3          6           0        5.361107   -0.275559    1.023087
      4          1           0        5.323898   -0.896199    1.913433
      5          1           0        6.194372    0.411374    1.130354
      6          1           0        5.560670   -0.913143    0.170197
      7          6           0        4.123105    1.406359   -0.393381
      8          1           0        3.216319    1.988338   -0.531392
      9          1           0        4.280626    0.814184   -1.291136
     10          1           0        4.949033    2.104719   -0.313193
     11          6           0        2.528807   -1.137589   -0.366680
     12          8           0        1.450308   -1.110365   -0.928770
     13          7           0        1.591226    0.417087    1.213323
     14          1           0        1.371334    0.312838    2.191048
     15          1           0        1.759898    1.401956    1.068497
     16         29           0        0.010495   -0.020187   -0.029461
     17          1           0       -3.990969    1.197069    1.682951
     18          1           0       -5.243735   -0.905764    2.001100
     19          1           0       -5.547625   -0.997522    0.270567
     20          6           0       -5.342240   -0.320885    1.091323
     21          6           0       -4.096920    0.520850    0.837570
     22          1           0       -4.401018    0.730490   -1.300811
     23          6           0       -4.230155    1.358454   -0.430640
     24          1           0       -3.352793    1.969369   -0.624844
     25          8           0       -3.508292   -1.853678   -0.789175
     26          6           0       -2.794014   -0.306281    0.865154
     27          1           0       -6.199186    0.334659    1.208091
     28          7           0       -1.601468    0.526199    1.114442
     29          6           0       -2.520202   -1.122339   -0.375600
     30          8           0       -1.437742   -1.122857   -0.929621
     31          1           0       -3.250782   -2.365505   -1.561202
     32          1           0       -5.077228    2.029547   -0.339107
     33         17           0        0.027163    1.996020   -1.407430
     34          1           0        3.975159    1.163659    1.721976
     35          1           0        2.938835   -1.108355    1.672303
     36          8           0        3.512961   -1.863229   -0.798276
     37          1           0        3.258195   -2.343040   -1.591543
     38          1           0       -2.862779   -1.033112    1.669398
     39          1           0       -1.771979    1.477387    0.820197
     40          1           0       -1.422168    0.565615    2.105198
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7290320      0.1665890      0.1582529
 Leave Link  202 at Thu Jul 22 09:02:26 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2156.5681711316 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2761
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.40D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     188
 GePol: Fraction of low-weight points (<1% of avg)   =       6.81%
 GePol: Cavity surface area                          =    366.384 Ang**2
 GePol: Cavity volume                                =    401.215 Ang**3
 Leave Link  301 at Thu Jul 22 09:02:26 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.95D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   584   584   584   584   584 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 22 09:02:30 2021, MaxMem=  4294967296 cpu:        57.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 09:02:31 2021, MaxMem=  4294967296 cpu:         4.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999973    0.007308    0.000035    0.000071 Ang=   0.84 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75408466668    
 Leave Link  401 at Thu Jul 22 09:02:39 2021, MaxMem=  4294967296 cpu:       122.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22869363.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.22D-15 for   2740.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.06D-15 for   2086    155.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.55D-15 for   2740.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.06D-09 for   1940   1935.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.15D-14 for    342.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.55D-15 for   2460    307.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for   1195.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.57D-16 for   2735    169.
 E= -2905.09926058260    
 DIIS: error= 1.02D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09926058260     IErMin= 1 ErrMin= 1.02D-03
 ErrMax= 1.02D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-03 BMatP= 5.42D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 GapD=    0.454 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.09D-04 MaxDP=1.12D-01              OVMax= 6.23D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.07D-04    CP:  1.00D+00
 E= -2905.10124135810     Delta-E=       -0.001980775498 Rises=F Damp=F
 DIIS: error= 1.67D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10124135810     IErMin= 2 ErrMin= 1.67D-04
 ErrMax= 1.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 5.42D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03
 Coeff-Com: -0.941D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.939D-01 0.109D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.75D-05 MaxDP=1.17D-02 DE=-1.98D-03 OVMax= 1.91D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.65D-05    CP:  1.00D+00  1.07D+00
 E= -2905.10130602522     Delta-E=       -0.000064667116 Rises=F Damp=F
 DIIS: error= 1.59D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10130602522     IErMin= 3 ErrMin= 1.59D-04
 ErrMax= 1.59D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-05 BMatP= 1.60D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03
 Coeff-Com: -0.607D-01 0.509D+00 0.551D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.606D-01 0.508D+00 0.552D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.84D-05 MaxDP=2.65D-03 DE=-6.47D-05 OVMax= 9.32D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.66D-05    CP:  1.00D+00  1.08D+00  9.89D-01
 E= -2905.10132241465     Delta-E=       -0.000016389434 Rises=F Damp=F
 DIIS: error= 5.50D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10132241465     IErMin= 4 ErrMin= 5.50D-05
 ErrMax= 5.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-06 BMatP= 9.23D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-02-0.358D-01 0.186D+00 0.853D+00
 Coeff:     -0.260D-02-0.358D-01 0.186D+00 0.853D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.17D-06 MaxDP=9.35D-04 DE=-1.64D-05 OVMax= 5.83D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.33D-06    CP:  1.00D+00  1.08D+00  1.07D+00  1.02D+00
 E= -2905.10132531893     Delta-E=       -0.000002904279 Rises=F Damp=F
 DIIS: error= 4.91D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10132531893     IErMin= 5 ErrMin= 4.91D-05
 ErrMax= 4.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 7.87D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.346D-02-0.571D-01 0.443D-01 0.398D+00 0.611D+00
 Coeff:      0.346D-02-0.571D-01 0.443D-01 0.398D+00 0.611D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.54D-06 MaxDP=2.62D-04 DE=-2.90D-06 OVMax= 3.80D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.20D-06    CP:  1.00D+00  1.08D+00  1.08D+00  1.07D+00  1.10D+00
 E= -2905.10132629458     Delta-E=       -0.000000975650 Rises=F Damp=F
 DIIS: error= 4.65D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10132629458     IErMin= 6 ErrMin= 4.65D-05
 ErrMax= 4.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-07 BMatP= 1.82D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-02-0.792D-02-0.260D-01-0.702D-01 0.161D+00 0.941D+00
 Coeff:      0.140D-02-0.792D-02-0.260D-01-0.702D-01 0.161D+00 0.941D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.03D-06 MaxDP=4.56D-04 DE=-9.76D-07 OVMax= 5.37D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.74D-06    CP:  1.00D+00  1.09D+00  1.07D+00  1.10D+00  1.37D+00
                    CP:  1.59D+00
 E= -2905.10132735187     Delta-E=       -0.000001057296 Rises=F Damp=F
 DIIS: error= 4.26D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10132735187     IErMin= 7 ErrMin= 4.26D-05
 ErrMax= 4.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-07 BMatP= 6.84D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.944D-03 0.231D-01-0.321D-01-0.217D+00-0.201D+00 0.461D+00
 Coeff-Com:  0.967D+00
 Coeff:     -0.944D-03 0.231D-01-0.321D-01-0.217D+00-0.201D+00 0.461D+00
 Coeff:      0.967D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.68D-06 MaxDP=7.33D-04 DE=-1.06D-06 OVMax= 6.72D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  1.00D+00  1.09D+00  1.05D+00  1.12D+00  1.70D+00
                    CP:  2.39D+00  1.80D+00
 E= -2905.10132853019     Delta-E=       -0.000001178310 Rises=F Damp=F
 DIIS: error= 3.86D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10132853019     IErMin= 8 ErrMin= 3.86D-05
 ErrMax= 3.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-07 BMatP= 5.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.201D-02 0.212D-01 0.129D-01-0.300D-01-0.275D+00-0.823D+00
 Coeff-Com:  0.469D+00 0.163D+01
 Coeff:     -0.201D-02 0.212D-01 0.129D-01-0.300D-01-0.275D+00-0.823D+00
 Coeff:      0.469D+00 0.163D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.20D-06 MaxDP=1.14D-03 DE=-1.18D-06 OVMax= 1.41D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.72D-06    CP:  1.00D+00  1.09D+00  1.01D+00  1.17D+00  2.27D+00
                    CP:  3.00D+00  3.00D+00  2.81D+00
 E= -2905.10133051488     Delta-E=       -0.000001984698 Rises=F Damp=F
 DIIS: error= 2.96D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10133051488     IErMin= 9 ErrMin= 2.96D-05
 ErrMax= 2.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 4.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-05-0.183D-01 0.516D-01 0.278D+00 0.101D+00-0.119D+01
 Coeff-Com: -0.105D+01 0.115D+01 0.168D+01
 Coeff:      0.198D-05-0.183D-01 0.516D-01 0.278D+00 0.101D+00-0.119D+01
 Coeff:     -0.105D+01 0.115D+01 0.168D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.20D-05 MaxDP=1.74D-03 DE=-1.98D-06 OVMax= 2.48D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.75D-06    CP:  1.00D+00  1.09D+00  9.38D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.10133257115     Delta-E=       -0.000002056269 Rises=F Damp=F
 DIIS: error= 1.38D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10133257115     IErMin=10 ErrMin= 1.38D-05
 ErrMax= 1.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-08 BMatP= 2.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-02-0.190D-01 0.133D-01 0.123D+00 0.178D+00-0.601D-01
 Coeff-Com: -0.635D+00-0.345D+00 0.642D+00 0.110D+01
 Coeff:      0.104D-02-0.190D-01 0.133D-01 0.123D+00 0.178D+00-0.601D-01
 Coeff:     -0.635D+00-0.345D+00 0.642D+00 0.110D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.52D-06 MaxDP=1.02D-03 DE=-2.06D-06 OVMax= 1.36D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.66D-06    CP:  1.00D+00  1.10D+00  8.99D-01  1.29D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
 E= -2905.10133295886     Delta-E=       -0.000000387708 Rises=F Damp=F
 DIIS: error= 5.84D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10133295886     IErMin=11 ErrMin= 5.84D-06
 ErrMax= 5.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-09 BMatP= 6.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-03-0.179D-03-0.357D-02-0.152D-01 0.108D-01 0.113D+00
 Coeff-Com:  0.440D-01-0.156D+00-0.111D+00 0.110D+00 0.101D+01
 Coeff:      0.116D-03-0.179D-03-0.357D-02-0.152D-01 0.108D-01 0.113D+00
 Coeff:      0.440D-01-0.156D+00-0.111D+00 0.110D+00 0.101D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.75D-07 MaxDP=1.13D-04 DE=-3.88D-07 OVMax= 2.02D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.89D-07    CP:  1.00D+00  1.10D+00  8.95D-01  1.29D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.14D+00
 E= -2905.10133298223     Delta-E=       -0.000000023373 Rises=F Damp=F
 DIIS: error= 4.90D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10133298223     IErMin=12 ErrMin= 4.90D-06
 ErrMax= 4.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-09 BMatP= 9.52D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-03 0.381D-02-0.343D-02-0.284D-01-0.322D-01 0.368D-01
 Coeff-Com:  0.140D+00 0.289D-01-0.153D+00-0.196D+00 0.246D+00 0.957D+00
 Coeff:     -0.182D-03 0.381D-02-0.343D-02-0.284D-01-0.322D-01 0.368D-01
 Coeff:      0.140D+00 0.289D-01-0.153D+00-0.196D+00 0.246D+00 0.957D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.48D-07 MaxDP=4.16D-05 DE=-2.34D-08 OVMax= 7.30D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.83D-07    CP:  1.00D+00  1.10D+00  8.94D-01  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.18D+00  1.31D+00
 E= -2905.10133299417     Delta-E=       -0.000000011936 Rises=F Damp=F
 DIIS: error= 4.31D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10133299417     IErMin=13 ErrMin= 4.31D-06
 ErrMax= 4.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 6.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.425D-04-0.827D-03 0.355D-02 0.185D-01 0.164D-02-0.100D+00
 Coeff-Com: -0.682D-01 0.109D+00 0.130D+00-0.370D-01-0.861D+00-0.133D+00
 Coeff-Com:  0.194D+01
 Coeff:     -0.425D-04-0.827D-03 0.355D-02 0.185D-01 0.164D-02-0.100D+00
 Coeff:     -0.682D-01 0.109D+00 0.130D+00-0.370D-01-0.861D+00-0.133D+00
 Coeff:      0.194D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.07D-07 MaxDP=5.98D-05 DE=-1.19D-08 OVMax= 1.14D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.32D-07    CP:  1.00D+00  1.10D+00  8.92D-01  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.23D+00  1.95D+00  2.15D+00
 E= -2905.10133301458     Delta-E=       -0.000000020413 Rises=F Damp=F
 DIIS: error= 3.19D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10133301458     IErMin=14 ErrMin= 3.19D-06
 ErrMax= 3.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 4.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-03-0.428D-02 0.505D-02 0.370D-01 0.344D-01-0.718D-01
 Coeff-Com: -0.186D+00 0.283D-01 0.203D+00 0.191D+00-0.669D+00-0.116D+01
 Coeff-Com:  0.880D+00 0.172D+01
 Coeff:      0.165D-03-0.428D-02 0.505D-02 0.370D-01 0.344D-01-0.718D-01
 Coeff:     -0.186D+00 0.283D-01 0.203D+00 0.191D+00-0.669D+00-0.116D+01
 Coeff:      0.880D+00 0.172D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.08D-07 MaxDP=5.42D-05 DE=-2.04D-08 OVMax= 1.73D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.86D-07    CP:  1.00D+00  1.10D+00  8.90D-01  1.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.30D+00  2.87D+00  3.00D+00  2.24D+00
 E= -2905.10133303472     Delta-E=       -0.000000020133 Rises=F Damp=F
 DIIS: error= 1.36D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10133303472     IErMin=15 ErrMin= 1.36D-06
 ErrMax= 1.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 2.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-03-0.204D-02 0.128D-02 0.124D-01 0.195D-01 0.758D-02
 Coeff-Com: -0.761D-01-0.338D-01 0.525D-01 0.128D+00 0.173D-01-0.653D+00
 Coeff-Com: -0.412D+00 0.104D+01 0.901D+00
 Coeff:      0.113D-03-0.204D-02 0.128D-02 0.124D-01 0.195D-01 0.758D-02
 Coeff:     -0.761D-01-0.338D-01 0.525D-01 0.128D+00 0.173D-01-0.653D+00
 Coeff:     -0.412D+00 0.104D+01 0.901D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.09D-07 MaxDP=3.55D-05 DE=-2.01D-08 OVMax= 1.01D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.57D-07    CP:  1.00D+00  1.10D+00  8.89D-01  1.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.33D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
 E= -2905.10133303923     Delta-E=       -0.000000004511 Rises=F Damp=F
 DIIS: error= 3.59D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10133303923     IErMin=16 ErrMin= 3.59D-07
 ErrMax= 3.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-05 0.316D-03-0.694D-03-0.436D-02-0.975D-03 0.160D-01
 Coeff-Com:  0.192D-01-0.194D-01-0.254D-01-0.123D-02 0.154D+00 0.334D-01
 Coeff-Com: -0.327D+00-0.467D-01 0.316D+00 0.887D+00
 Coeff:     -0.128D-05 0.316D-03-0.694D-03-0.436D-02-0.975D-03 0.160D-01
 Coeff:      0.192D-01-0.194D-01-0.254D-01-0.123D-02 0.154D+00 0.334D-01
 Coeff:     -0.327D+00-0.467D-01 0.316D+00 0.887D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.14D-07 MaxDP=9.49D-06 DE=-4.51D-09 OVMax= 2.77D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.26D-08    CP:  1.00D+00  1.10D+00  8.88D-01  1.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.34D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.29D+00
 E= -2905.10133303956     Delta-E=       -0.000000000337 Rises=F Damp=F
 DIIS: error= 1.59D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10133303956     IErMin=17 ErrMin= 1.59D-07
 ErrMax= 1.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-11 BMatP= 1.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-04 0.380D-03-0.431D-03-0.323D-02-0.288D-02 0.455D-02
 Coeff-Com:  0.173D-01-0.301D-02-0.156D-01-0.171D-01 0.541D-01 0.106D+00
 Coeff-Com: -0.596D-01-0.168D+00-0.210D-01 0.321D+00 0.788D+00
 Coeff:     -0.149D-04 0.380D-03-0.431D-03-0.323D-02-0.288D-02 0.455D-02
 Coeff:      0.173D-01-0.301D-02-0.156D-01-0.171D-01 0.541D-01 0.106D+00
 Coeff:     -0.596D-01-0.168D+00-0.210D-01 0.321D+00 0.788D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.58D-08 MaxDP=5.08D-06 DE=-3.37D-10 OVMax= 5.79D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.59D-08    CP:  1.00D+00  1.10D+00  8.88D-01  1.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.35D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.34D+00  1.15D+00
 E= -2905.10133303950     Delta-E=        0.000000000064 Rises=F Damp=F
 DIIS: error= 1.35D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2905.10133303956     IErMin=18 ErrMin= 1.35D-07
 ErrMax= 1.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-12 BMatP= 2.79D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.371D-06-0.487D-04 0.887D-04 0.629D-03 0.537D-04-0.178D-02
 Coeff-Com: -0.336D-02 0.321D-02 0.316D-02 0.256D-03-0.218D-01 0.177D-02
 Coeff-Com:  0.497D-01 0.311D-03-0.616D-01-0.145D+00 0.531D-01 0.112D+01
 Coeff:      0.371D-06-0.487D-04 0.887D-04 0.629D-03 0.537D-04-0.178D-02
 Coeff:     -0.336D-02 0.321D-02 0.316D-02 0.256D-03-0.218D-01 0.177D-02
 Coeff:      0.497D-01 0.311D-03-0.616D-01-0.145D+00 0.531D-01 0.112D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.20D-08 MaxDP=1.66D-06 DE= 6.37D-11 OVMax= 2.76D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.14D-09    CP:  1.00D+00  1.10D+00  8.88D-01  1.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.35D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.36D+00  1.20D+00  1.26D+00
 E= -2905.10133303957     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 1.18D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10133303957     IErMin=19 ErrMin= 1.18D-07
 ErrMax= 1.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-12 BMatP= 6.43D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.241D-05-0.590D-04 0.734D-04 0.503D-03 0.493D-03-0.729D-03
 Coeff-Com: -0.266D-02 0.399D-03 0.238D-02 0.293D-02-0.744D-02-0.236D-01
 Coeff-Com:  0.254D-02 0.378D-01 0.206D-01-0.389D-01-0.204D+00-0.319D+00
 Coeff-Com:  0.153D+01
 Coeff:      0.241D-05-0.590D-04 0.734D-04 0.503D-03 0.493D-03-0.729D-03
 Coeff:     -0.266D-02 0.399D-03 0.238D-02 0.293D-02-0.744D-02-0.236D-01
 Coeff:      0.254D-02 0.378D-01 0.206D-01-0.389D-01-0.204D+00-0.319D+00
 Coeff:      0.153D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.13D-09 MaxDP=9.12D-07 DE=-6.46D-11 OVMax= 2.45D-06

 Error on total polarization charges =  0.01633
 SCF Done:  E(UBHandHLYP) =  -2905.10133304     A.U. after   19 cycles
            NFock= 19  Conv=0.91D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900694155978D+03 PE=-1.118765226218D+04 EE= 3.225288602035D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 22 09:11:46 2021, MaxMem=  4294967296 cpu:      8701.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.92848206D+02


 **** Warning!!: The largest beta MO coefficient is  0.92568548D+02

 Leave Link  801 at Thu Jul 22 09:11:46 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 22 09:11:50 2021, MaxMem=  4294967296 cpu:        45.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 09:11:50 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     273
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 09:26:10 2021, MaxMem=  4294967296 cpu:     13687.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.06D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.29D+01 6.16D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.23D-01 7.99D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.15D-03 3.96D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.79D-05 6.83D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.64D-07 6.92D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.88D-09 5.40D-06.
     33 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.77D-11 5.17D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.47D-13 3.32D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.34D-15 3.61D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.00D-15 1.83D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 5.53D-15 5.06D-09.
      1 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 1.14D-15 1.60D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   871 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.98 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 10:49:14 2021, MaxMem=  4294967296 cpu:     79678.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     273
 Leave Link  701 at Thu Jul 22 10:49:34 2021, MaxMem=  4294967296 cpu:       301.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 10:49:34 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 10:59:21 2021, MaxMem=  4294967296 cpu:      9374.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.37044068D-02-3.10370976D+00 4.20710797D+00
 Polarizability= 2.47218015D+02-1.67577335D-01 2.03349132D+02
                -1.65758911D-01 1.38120983D+00 2.00369926D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000049943   -0.000007989    0.000021384
      2        6           0.000026392   -0.000015864    0.000003562
      3        6          -0.000011498   -0.000010839    0.000006395
      4        1          -0.000011182   -0.000020919   -0.000008677
      5        1          -0.000001848   -0.000016498   -0.000003008
      6        1           0.000002535   -0.000006140   -0.000007368
      7        6           0.000022046    0.000070393    0.000039315
      8        1          -0.000007147    0.000016151    0.000035166
      9        1           0.000033143    0.000040701    0.000022578
     10        1           0.000007164   -0.000001335    0.000023504
     11        6          -0.000102942   -0.000007305   -0.000053739
     12        8           0.000032869   -0.000029937    0.000088763
     13        7          -0.000062128   -0.000023081    0.000000512
     14        1           0.000037660    0.000024341    0.000032605
     15        1           0.000011196   -0.000045433   -0.000127571
     16       29          -0.000064900    0.000015890   -0.000055280
     17        1          -0.000005122   -0.000001793    0.000009648
     18        1          -0.000003773   -0.000011273   -0.000016127
     19        1          -0.000002807    0.000005436   -0.000014581
     20        6           0.000002542   -0.000003124   -0.000005348
     21        6           0.000017525    0.000024224   -0.000022805
     22        1          -0.000001867    0.000027514    0.000006060
     23        6          -0.000008193    0.000013390    0.000015636
     24        1          -0.000013760    0.000033167    0.000030464
     25        8          -0.000007994   -0.000017993   -0.000009817
     26        6           0.000000730   -0.000000668    0.000002108
     27        1           0.000002706   -0.000000706    0.000000685
     28        7          -0.000000328    0.000044157   -0.000060198
     29        6           0.000033570    0.000013563   -0.000033474
     30        8           0.000046714   -0.000058695   -0.000020554
     31        1           0.000007688    0.000011173   -0.000020070
     32        1          -0.000002560    0.000009081    0.000013375
     33       17           0.000049560    0.000007617    0.000099514
     34        1          -0.000003608   -0.000021486    0.000010667
     35        1          -0.000035954   -0.000008555   -0.000069904
     36        8          -0.000015259    0.000017197   -0.000011181
     37        1          -0.000003389   -0.000015081    0.000004135
     38        1          -0.000045500   -0.000009005    0.000024717
     39        1          -0.000015390    0.000026215    0.000050540
     40        1           0.000043165   -0.000066493   -0.000001630
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000127571 RMS     0.000032708
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 10:59:21 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000157961 RMS     0.000033540
 Search for a local minimum.
 Step number   9 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .33540D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.07D-05 DEPred=-1.30D-05 R=-8.23D-01
 Trust test=-8.23D-01 RLast= 1.20D-01 DXMaxT set to 5.00D-02
 ITU= -1  0  0  0 -1  0  0 -1  0
     Eigenvalues ---   -0.00066   0.00052   0.00089   0.00205   0.00211
     Eigenvalues ---    0.00220   0.00226   0.00271   0.00311   0.00324
     Eigenvalues ---    0.00660   0.00779   0.00835   0.01087   0.01228
     Eigenvalues ---    0.01566   0.01730   0.01967   0.01981   0.02581
     Eigenvalues ---    0.02940   0.03036   0.03451   0.03535   0.03842
     Eigenvalues ---    0.03864   0.04078   0.04245   0.04471   0.04586
     Eigenvalues ---    0.04603   0.04715   0.04720   0.04770   0.04792
     Eigenvalues ---    0.04840   0.04856   0.04886   0.04897   0.04946
     Eigenvalues ---    0.05014   0.05049   0.05069   0.05160   0.05423
     Eigenvalues ---    0.05643   0.05809   0.05845   0.06344   0.07929
     Eigenvalues ---    0.08196   0.09325   0.09460   0.12660   0.12679
     Eigenvalues ---    0.12871   0.13025   0.13147   0.13704   0.13898
     Eigenvalues ---    0.14278   0.14547   0.15199   0.15270   0.15727
     Eigenvalues ---    0.15853   0.16154   0.16193   0.17634   0.17713
     Eigenvalues ---    0.18604   0.19133   0.19457   0.19514   0.21268
     Eigenvalues ---    0.21387   0.23809   0.24719   0.27457   0.27568
     Eigenvalues ---    0.30487   0.30560   0.31369   0.31626   0.31941
     Eigenvalues ---    0.32156   0.34062   0.34335   0.34967   0.34995
     Eigenvalues ---    0.35021   0.35029   0.35194   0.35195   0.35313
     Eigenvalues ---    0.35322   0.35550   0.35692   0.36060   0.36131
     Eigenvalues ---    0.36193   0.36226   0.36938   0.37143   0.46744
     Eigenvalues ---    0.46958   0.47795   0.47824   0.49893   0.50360
     Eigenvalues ---    0.54981   0.55016   0.80571   0.81443
 Eigenvalue     1 is  -6.62D-04 should be greater than     0.000000 Eigenvector:
                          D49       D50       D75       A40       D18
   1                    0.29544   0.24388   0.20590  -0.19684   0.18699
                          D24       D21       D16       D22       D17
   1                    0.18659   0.17007   0.16262   0.16222   0.15458
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-6.70679294D-04 EMin=-6.61503159D-04
 I=     1 Eig=   -6.62D-04 Dot1=  9.72D-06
 I=     1 Stepn=  1.25D-01 RXN=   1.25D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  9.72D-06.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  1.25D-01 in eigenvector direction(s).  Step.Grad=  3.25D-07.
 Quintic linear search produced a step of -0.78159.
 Iteration  1 RMS(Cart)=  0.04597457 RMS(Int)=  0.00048206
 Iteration  2 RMS(Cart)=  0.00110606 RMS(Int)=  0.00009653
 Iteration  3 RMS(Cart)=  0.00000046 RMS(Int)=  0.00009652
 ITry= 1 IFail=0 DXMaxC= 1.81D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91945   0.00009   0.00007  -0.00056  -0.00049   2.91895
    R2        2.85282   0.00004  -0.00039   0.00003  -0.00011   2.85271
    R3        2.79046  -0.00002  -0.00083  -0.00049  -0.00126   2.78920
    R4        2.05179  -0.00005   0.00004   0.00030   0.00034   2.05213
    R5        2.88055  -0.00001  -0.00035   0.00014  -0.00021   2.88034
    R6        2.88301   0.00002   0.00062  -0.00009   0.00053   2.88354
    R7        2.05569   0.00000  -0.00022  -0.00005  -0.00028   2.05541
    R8        2.05215   0.00000   0.00003   0.00004   0.00008   2.05223
    R9        2.05078   0.00000   0.00002  -0.00001   0.00001   2.05079
   R10        2.04733   0.00000   0.00010  -0.00004   0.00006   2.04740
   R11        2.05278   0.00001   0.00029   0.00000   0.00029   2.05307
   R12        2.05403  -0.00002  -0.00025  -0.00021  -0.00046   2.05357
   R13        2.04954   0.00000  -0.00003  -0.00004  -0.00007   2.04947
   R14        2.29883  -0.00006  -0.00077   0.00013  -0.00048   2.29835
   R15        2.45038  -0.00001   0.00006  -0.00016  -0.00010   2.45027
   R16        3.81252  -0.00004  -0.00128  -0.00236  -0.00375   3.80877
   R17        1.90400   0.00002  -0.00009  -0.00003  -0.00012   1.90388
   R18        1.90796  -0.00002   0.00005   0.00005   0.00011   1.90807
   R19        3.88863  -0.00006   0.00442   0.00544   0.00965   3.89828
   R20        3.87531   0.00000  -0.00182  -0.00360  -0.00533   3.86998
   R21        3.83738   0.00000   0.00522   0.00380   0.00912   3.84650
   R22        4.61502  -0.00005  -0.00838  -0.00376  -0.01214   4.60288
   R23        2.05552   0.00001   0.00004   0.00004   0.00008   2.05560
   R24        2.05232   0.00000   0.00002  -0.00004  -0.00003   2.05229
   R25        2.04725   0.00000  -0.00004  -0.00003  -0.00006   2.04718
   R26        2.88066   0.00000   0.00002  -0.00005  -0.00003   2.88063
   R27        2.05079   0.00000  -0.00002   0.00000  -0.00002   2.05077
   R28        2.88311   0.00000  -0.00011   0.00004  -0.00007   2.88304
   R29        2.91684   0.00005   0.00011   0.00026   0.00036   2.91720
   R30        2.05340  -0.00001   0.00011   0.00012   0.00023   2.05363
   R31        2.05337   0.00000  -0.00017  -0.00004  -0.00021   2.05316
   R32        2.04953   0.00000   0.00002   0.00003   0.00005   2.04958
   R33        2.45098   0.00002   0.00039   0.00036   0.00075   2.45173
   R34        1.81680   0.00001   0.00001  -0.00003  -0.00002   1.81677
   R35        2.78844   0.00002   0.00045   0.00040   0.00078   2.78922
   R36        2.85367   0.00006   0.00036   0.00003   0.00024   2.85391
   R37        2.05261   0.00003  -0.00006  -0.00005  -0.00011   2.05250
   R38        1.90892   0.00002  -0.00002  -0.00004  -0.00006   1.90886
   R39        1.90413   0.00000   0.00000   0.00002   0.00002   1.90415
   R40        2.29791   0.00001   0.00012  -0.00038  -0.00032   2.29759
   R41        1.81689   0.00000   0.00002   0.00003   0.00005   1.81694
    A1        2.00315   0.00016  -0.00097   0.00117   0.00023   2.00338
    A2        1.96219  -0.00006  -0.00065   0.00134   0.00065   1.96285
    A3        1.89213  -0.00004   0.00241   0.00002   0.00244   1.89457
    A4        1.87442  -0.00005  -0.00006  -0.00046  -0.00051   1.87391
    A5        1.83893  -0.00005  -0.00061  -0.00103  -0.00167   1.83726
    A6        1.88608   0.00004  -0.00009  -0.00136  -0.00143   1.88465
    A7        1.97187  -0.00009   0.00001  -0.00028  -0.00027   1.97160
    A8        1.96345   0.00015  -0.00131  -0.00004  -0.00136   1.96209
    A9        1.81025  -0.00003   0.00042   0.00036   0.00078   1.81102
   A10        1.94886  -0.00002   0.00095   0.00022   0.00117   1.95003
   A11        1.86880   0.00004   0.00042  -0.00004   0.00038   1.86918
   A12        1.89097  -0.00006  -0.00047  -0.00021  -0.00068   1.89029
   A13        1.94318  -0.00001  -0.00065  -0.00036  -0.00101   1.94217
   A14        1.90537   0.00000   0.00050   0.00033   0.00083   1.90620
   A15        1.95370   0.00000  -0.00003   0.00003   0.00000   1.95370
   A16        1.88287   0.00001   0.00004  -0.00014  -0.00010   1.88276
   A17        1.89168   0.00000   0.00015   0.00000   0.00015   1.89183
   A18        1.88482   0.00000   0.00001   0.00014   0.00016   1.88498
   A19        1.96822  -0.00002  -0.00080  -0.00029  -0.00109   1.96713
   A20        1.94069   0.00004   0.00039   0.00034   0.00073   1.94142
   A21        1.91504  -0.00002   0.00054   0.00014   0.00068   1.91573
   A22        1.88380   0.00001  -0.00010   0.00049   0.00039   1.88419
   A23        1.87561   0.00001   0.00016  -0.00108  -0.00092   1.87469
   A24        1.87707  -0.00002  -0.00018   0.00038   0.00020   1.87728
   A25        2.13926   0.00003  -0.00029  -0.00064  -0.00087   2.13838
   A26        2.01234  -0.00003  -0.00009   0.00088   0.00076   2.01310
   A27        2.13130   0.00000   0.00040  -0.00026   0.00011   2.13141
   A28        2.02510  -0.00001   0.00109   0.00148   0.00217   2.02727
   A29        1.91031  -0.00001  -0.00038  -0.00061  -0.00084   1.90947
   A30        1.92303  -0.00003   0.00024   0.00040   0.00074   1.92377
   A31        1.97256   0.00003  -0.00113  -0.00160  -0.00316   1.96940
   A32        1.85103   0.00003  -0.00015  -0.00073  -0.00095   1.85008
   A33        1.97842  -0.00001   0.00043  -0.00100  -0.00040   1.97802
   A34        1.82243  -0.00001   0.00113   0.00382   0.00504   1.82747
   A35        1.40587   0.00000  -0.00127  -0.00137  -0.00234   1.40353
   A36        2.83572  -0.00002   0.00620   0.01467   0.02089   2.85661
   A37        1.58875  -0.00001  -0.00124  -0.00011  -0.00037   1.58838
   A38        1.76168   0.00001  -0.00716  -0.00867  -0.01577   1.74591
   A39        1.78270   0.00000  -0.00142  -0.00130  -0.00295   1.77975
   A40        2.76784  -0.00001  -0.02250  -0.02461  -0.04716   2.72067
   A41        1.73158  -0.00006   0.01134   0.01833   0.02974   1.76133
   A42        1.40133   0.00000  -0.00017   0.00093   0.00050   1.40184
   A43        1.67110   0.00001   0.00067  -0.00692  -0.00625   1.66485
   A44        1.77527   0.00007   0.01144   0.00685   0.01835   1.79361
   A45        1.89176   0.00000  -0.00007  -0.00001  -0.00008   1.89168
   A46        1.94198   0.00001   0.00024   0.00040   0.00064   1.94263
   A47        1.88262   0.00000   0.00003   0.00006   0.00010   1.88272
   A48        1.95373   0.00000   0.00006  -0.00004   0.00003   1.95376
   A49        1.88504   0.00000  -0.00004  -0.00006  -0.00010   1.88494
   A50        1.90652   0.00000  -0.00024  -0.00036  -0.00060   1.90592
   A51        1.86866   0.00002   0.00002   0.00008   0.00011   1.86877
   A52        1.88940  -0.00003   0.00027   0.00005   0.00032   1.88972
   A53        1.81010  -0.00001  -0.00028  -0.00029  -0.00057   1.80953
   A54        1.95000  -0.00002  -0.00033  -0.00039  -0.00072   1.94928
   A55        1.97220  -0.00005   0.00028   0.00063   0.00091   1.97311
   A56        1.96358   0.00009   0.00005  -0.00010  -0.00004   1.96354
   A57        1.94134   0.00001  -0.00006  -0.00001  -0.00007   1.94127
   A58        1.96787   0.00000   0.00051   0.00029   0.00080   1.96867
   A59        1.91533  -0.00001  -0.00022  -0.00016  -0.00038   1.91495
   A60        1.88468   0.00000  -0.00011  -0.00018  -0.00029   1.88439
   A61        1.87797   0.00000  -0.00010  -0.00015  -0.00025   1.87772
   A62        1.87321  -0.00001  -0.00005   0.00020   0.00015   1.87337
   A63        1.93071  -0.00001  -0.00031  -0.00017  -0.00048   1.93023
   A64        1.96373   0.00000  -0.00052  -0.00120  -0.00167   1.96205
   A65        2.01303   0.00007  -0.00090  -0.00029  -0.00113   2.01190
   A66        1.89481  -0.00004  -0.00044  -0.00011  -0.00057   1.89424
   A67        1.87250  -0.00004   0.00023   0.00078   0.00090   1.87340
   A68        1.87926   0.00002   0.00069   0.00097   0.00167   1.88093
   A69        1.83198  -0.00002   0.00115   0.00003   0.00119   1.83318
   A70        1.97221   0.00002   0.00190   0.00195   0.00392   1.97614
   A71        1.79372   0.00002  -0.00144  -0.00199  -0.00345   1.79027
   A72        2.00316  -0.00005  -0.00009  -0.00022  -0.00033   2.00283
   A73        1.92368   0.00000  -0.00069  -0.00013  -0.00082   1.92287
   A74        1.90922   0.00000   0.00070   0.00001   0.00066   1.90988
   A75        1.85419   0.00001  -0.00077   0.00016  -0.00059   1.85360
   A76        2.01371   0.00000  -0.00055  -0.00091  -0.00141   2.01230
   A77        2.13252  -0.00002  -0.00006   0.00009   0.00008   2.13259
   A78        2.13647   0.00002   0.00061   0.00081   0.00131   2.13778
   A79        2.01825  -0.00001  -0.00099  -0.00105  -0.00188   2.01637
   A80        1.93134   0.00001   0.00026  -0.00007   0.00019   1.93153
    D1       -1.35098   0.00002  -0.00901  -0.00279  -0.01179  -1.36277
    D2        0.87537   0.00005  -0.00881  -0.00276  -0.01157   0.86380
    D3        2.91491   0.00003  -0.00976  -0.00282  -0.01257   2.90234
    D4        2.78304   0.00001  -0.00762  -0.00420  -0.01182   2.77122
    D5       -1.27380   0.00004  -0.00742  -0.00417  -0.01160  -1.28540
    D6        0.76574   0.00002  -0.00837  -0.00423  -0.01260   0.75314
    D7        0.69910   0.00003  -0.00871  -0.00334  -0.01206   0.68704
    D8        2.92544   0.00006  -0.00851  -0.00332  -0.01184   2.91360
    D9       -1.31821   0.00004  -0.00946  -0.00338  -0.01284  -1.33105
   D10       -2.23989   0.00002  -0.00236  -0.01661  -0.01901  -2.25891
   D11        0.92723   0.00003  -0.00336  -0.01571  -0.01907   0.90816
   D12       -0.04439   0.00001  -0.00396  -0.01437  -0.01839  -0.06278
   D13        3.12273   0.00002  -0.00496  -0.01347  -0.01845   3.10429
   D14        1.96325   0.00001  -0.00438  -0.01661  -0.02104   1.94221
   D15       -1.15282   0.00002  -0.00538  -0.01572  -0.02109  -1.17391
   D16       -1.73360   0.00010   0.00823   0.02033   0.02853  -1.70507
   D17        0.29540   0.00011   0.00796   0.01932   0.02732   0.32271
   D18        2.32668   0.00010   0.00883   0.02337   0.03215   2.35883
   D19        2.32989  -0.00002   0.00999   0.01821   0.02815   2.35804
   D20       -1.92430  -0.00001   0.00972   0.01721   0.02694  -1.89736
   D21        0.10698  -0.00002   0.01059   0.02126   0.03177   0.13875
   D22        0.35387   0.00005   0.01077   0.02028   0.03101   0.38489
   D23        2.38287   0.00006   0.01050   0.01927   0.02980   2.41267
   D24       -1.86903   0.00005   0.01137   0.02332   0.03463  -1.83440
   D25       -0.91641   0.00006  -0.00356   0.00024  -0.00333  -0.91974
   D26       -2.99331   0.00006  -0.00353   0.00042  -0.00310  -2.99641
   D27        1.20403   0.00006  -0.00386   0.00001  -0.00385   1.20018
   D28        3.13280  -0.00006  -0.00258   0.00035  -0.00223   3.13056
   D29        1.05590  -0.00006  -0.00254   0.00054  -0.00201   1.05389
   D30       -1.02995  -0.00006  -0.00287   0.00012  -0.00275  -1.03271
   D31        1.06562   0.00000  -0.00280   0.00050  -0.00230   1.06332
   D32       -1.01128   0.00000  -0.00277   0.00069  -0.00208  -1.01336
   D33       -3.09713   0.00000  -0.00310   0.00027  -0.00283  -3.09995
   D34        0.90959   0.00001  -0.00457   0.00451  -0.00005   0.90954
   D35       -1.20915  -0.00001  -0.00415   0.00384  -0.00031  -1.20946
   D36        2.99968   0.00000  -0.00452   0.00306  -0.00146   2.99822
   D37       -3.13512   0.00001  -0.00484   0.00428  -0.00057  -3.13569
   D38        1.02933  -0.00002  -0.00443   0.00360  -0.00083   1.02850
   D39       -1.04504  -0.00001  -0.00480   0.00282  -0.00197  -1.04701
   D40       -1.08122   0.00001  -0.00407   0.00423   0.00016  -1.08106
   D41        3.08323  -0.00002  -0.00365   0.00355  -0.00010   3.08313
   D42        1.00886  -0.00001  -0.00402   0.00278  -0.00125   1.00762
   D43       -0.04439   0.00001  -0.00527  -0.00065  -0.00585  -0.05024
   D44        3.06995  -0.00001  -0.00421  -0.00160  -0.00578   3.06417
   D45        3.11943  -0.00004  -0.00042  -0.00119  -0.00163   3.11780
   D46        0.00324  -0.00002  -0.00140  -0.00029  -0.00167   0.00157
   D47        0.08339  -0.00002   0.00888   0.01064   0.01944   0.10283
   D48       -1.66940  -0.00001   0.01526   0.01329   0.02863  -1.64077
   D49       -2.71278  -0.00001   0.03234   0.03693   0.06952  -2.64327
   D50        1.78771  -0.00008   0.02134   0.03049   0.05184   1.83956
   D51       -0.10472   0.00002  -0.01063  -0.01803  -0.02857  -0.13329
   D52        2.72911   0.00000  -0.00464  -0.00333  -0.00785   2.72127
   D53        1.08219  -0.00001   0.00791   0.00754   0.01529   1.09748
   D54       -1.84417  -0.00001  -0.00151  -0.00639  -0.00784  -1.85201
   D55       -2.29130   0.00002  -0.00953  -0.01505  -0.02449  -2.31579
   D56        0.54253   0.00000  -0.00354  -0.00035  -0.00376   0.53877
   D57       -1.10439  -0.00001   0.00901   0.01052   0.01937  -1.08502
   D58        2.25243  -0.00001  -0.00041  -0.00341  -0.00376   2.24868
   D59        1.98536   0.00000  -0.01023  -0.01597  -0.02617   1.95919
   D60       -1.46399  -0.00002  -0.00424  -0.00127  -0.00545  -1.46944
   D61       -3.11092  -0.00003   0.00831   0.00959   0.01769  -3.09323
   D62        0.24591  -0.00003  -0.00111  -0.00433  -0.00544   0.24047
   D63       -0.88297  -0.00001   0.01211   0.01228   0.02436  -0.85861
   D64       -2.95579  -0.00003   0.01287   0.01268   0.02552  -2.93027
   D65        1.32273  -0.00002   0.01470   0.01382   0.02849   1.35122
   D66       -2.57765   0.00000   0.01731   0.01212   0.02949  -2.54816
   D67        1.63271  -0.00002   0.01807   0.01253   0.03065   1.66336
   D68       -0.37195  -0.00002   0.01991   0.01366   0.03362  -0.33833
   D69        0.18563  -0.00001  -0.00587  -0.01308  -0.01896   0.16668
   D70       -1.88719  -0.00003  -0.00511  -0.01267  -0.01780  -1.90499
   D71        2.39134  -0.00003  -0.00328  -0.01154  -0.01483   2.37651
   D72        1.94741   0.00006   0.00565  -0.00498   0.00069   1.94810
   D73       -0.12541   0.00004   0.00641  -0.00457   0.00185  -0.12357
   D74       -2.13007   0.00005   0.00824  -0.00344   0.00482  -2.12526
   D75        2.74327   0.00000   0.01007   0.02574   0.03559   2.77886
   D76        1.58830   0.00002  -0.00625   0.00287  -0.00313   1.58518
   D77       -0.13117   0.00001   0.00200   0.00921   0.01119  -0.11998
   D78       -1.77029   0.00001   0.00314   0.01726   0.02045  -1.74984
   D79       -1.06511  -0.00001  -0.00341  -0.00175  -0.00516  -1.07027
   D80       -3.13094   0.00003  -0.00357  -0.00165  -0.00522  -3.13615
   D81        0.91684  -0.00003  -0.00359  -0.00172  -0.00531   0.91153
   D82        3.09837   0.00000  -0.00354  -0.00200  -0.00553   3.09284
   D83        1.03254   0.00003  -0.00369  -0.00189  -0.00559   1.02695
   D84       -1.20287  -0.00003  -0.00372  -0.00196  -0.00568  -1.20855
   D85        1.01148   0.00000  -0.00337  -0.00166  -0.00503   1.00645
   D86       -1.05435   0.00003  -0.00353  -0.00155  -0.00508  -1.05943
   D87        2.99342  -0.00003  -0.00355  -0.00162  -0.00518   2.98825
   D88       -3.08001   0.00001  -0.00326  -0.00109  -0.00436  -3.08437
   D89        1.08308  -0.00001  -0.00345  -0.00106  -0.00450   1.07858
   D90       -1.00394   0.00001  -0.00356  -0.00139  -0.00496  -1.00890
   D91       -1.02659   0.00001  -0.00326  -0.00118  -0.00444  -1.03103
   D92        3.13650  -0.00001  -0.00344  -0.00114  -0.00458   3.13191
   D93        1.04948   0.00000  -0.00356  -0.00148  -0.00504   1.04444
   D94        1.21341  -0.00001  -0.00312  -0.00072  -0.00384   1.20957
   D95       -0.90669  -0.00003  -0.00330  -0.00068  -0.00398  -0.91067
   D96       -2.99371  -0.00002  -0.00341  -0.00102  -0.00443  -2.99814
   D97       -0.75839  -0.00002  -0.00597  -0.00453  -0.01053  -0.76892
   D98       -2.91413  -0.00002  -0.00513  -0.00435  -0.00945  -2.92359
   D99        1.31978  -0.00002  -0.00572  -0.00413  -0.00986   1.30993
   D100      -2.77559  -0.00001  -0.00597  -0.00476  -0.01076  -2.78635
   D101       1.35184  -0.00001  -0.00513  -0.00458  -0.00968   1.34217
   D102      -0.69742  -0.00001  -0.00572  -0.00436  -0.01008  -0.70751
   D103       1.27928  -0.00001  -0.00579  -0.00468  -0.01051   1.26878
   D104      -0.87647  -0.00002  -0.00495  -0.00451  -0.00942  -0.88589
   D105      -2.92574  -0.00001  -0.00554  -0.00429  -0.00983  -2.93557
   D106      -3.10699   0.00002   0.00001  -0.00020  -0.00019  -3.10718
   D107       0.00169   0.00000  -0.00028  -0.00047  -0.00075   0.00095
   D108      -2.43490  -0.00005   0.00940   0.01492   0.02432  -2.41058
   D109      -0.43915  -0.00001   0.00832   0.01353   0.02186  -0.41729
   D110       1.59340  -0.00001   0.00741   0.01366   0.02106   1.61446
   D111      -0.20278   0.00001   0.00805   0.01429   0.02235  -0.18043
   D112       1.79297   0.00005   0.00696   0.01290   0.01989   1.81286
   D113      -2.45766   0.00005   0.00605   0.01303   0.01909  -2.43857
   D114       1.76106  -0.00001   0.00981   0.01514   0.02494   1.78600
   D115      -2.52638   0.00002   0.00873   0.01375   0.02248  -2.50390
   D116      -0.49383   0.00003   0.00781   0.01388   0.02168  -0.47215
   D117      -0.86445  -0.00001  -0.00897  -0.00932  -0.01827  -0.88272
   D118       2.31014   0.00001  -0.00866  -0.00903  -0.01770   2.29244
   D119      -3.06761  -0.00003  -0.00782  -0.00815  -0.01596  -3.08357
   D120       0.10698   0.00000  -0.00751  -0.00787  -0.01539   0.09159
   D121       1.21981  -0.00003  -0.00923  -0.00959  -0.01881   1.20099
   D122      -1.88879   0.00000  -0.00893  -0.00931  -0.01823  -1.90703
   D123      -3.05872   0.00001   0.00298  -0.00292   0.00009  -3.05864
   D124       0.04765  -0.00001   0.00264  -0.00324  -0.00056   0.04709
         Item               Value     Threshold  Converged?
 Maximum Force            0.000158     0.000450     YES
 RMS     Force            0.000034     0.000300     YES
 Maximum Displacement     0.180715     0.001800     NO 
 RMS     Displacement     0.046103     0.001200     NO 
 Predicted change in Energy=-9.703206D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 10:59:26 2021, MaxMem=  4294967296 cpu:        72.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.798652   -0.396636    0.874695
      2          6           0        4.083034    0.461085    0.899289
      3          6           0        5.350301   -0.370256    1.060914
      4          1           0        5.281122   -1.031295    1.919765
      5          1           0        6.194881    0.292842    1.218128
      6          1           0        5.555116   -0.970918    0.182798
      7          6           0        4.175356    1.405146   -0.295953
      8          1           0        3.281886    2.010150   -0.422541
      9          1           0        4.341924    0.856388   -1.219013
     10          1           0        5.010806    2.083883   -0.163488
     11          6           0        2.526709   -1.091461   -0.437602
     12          8           0        1.451806   -1.024136   -1.002645
     13          7           0        1.593344    0.382777    1.218600
     14          1           0        1.371764    0.244645    2.191667
     15          1           0        1.774083    1.370414    1.111765
     16         29           0        0.006301    0.001358   -0.042866
     17          1           0       -3.991313    1.169733    1.696215
     18          1           0       -5.241681   -0.940517    1.993877
     19          1           0       -5.539281   -1.016525    0.261580
     20          6           0       -5.336820   -0.347370    1.089125
     21          6           0       -4.091150    0.497255    0.847063
     22          1           0       -4.378969    0.715210   -1.292746
     23          6           0       -4.218646    1.340099   -0.418216
     24          1           0       -3.343624    1.957065   -0.602995
     25          8           0       -3.492035   -1.896414   -0.757526
     26          6           0       -2.786349   -0.327091    0.878856
     27          1           0       -6.194163    0.307150    1.208604
     28          7           0       -1.596766    0.511253    1.125079
     29          6           0       -2.511006   -1.146461   -0.359528
     30          8           0       -1.434652   -1.133984   -0.924821
     31          1           0       -3.234399   -2.409056   -1.528955
     32          1           0       -5.070575    2.005554   -0.330333
     33         17           0       -0.023971    2.039979   -1.375509
     34          1           0        3.976707    1.060492    1.800647
     35          1           0        2.901746   -1.194124    1.604526
     36          8           0        3.510786   -1.791821   -0.909126
     37          1           0        3.258674   -2.220264   -1.732125
     38          1           0       -2.854750   -1.050681    1.685969
     39          1           0       -1.778484    1.464624    0.845055
     40          1           0       -1.406006    0.540185    2.114064
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544644   0.000000
     3  C    2.558571   1.524210   0.000000
     4  H    2.767241   2.168867   1.085994   0.000000
     5  H    3.482484   2.142396   1.085233   1.755160   0.000000
     6  H    2.899416   2.175090   1.083435   1.759481   1.754507
     7  C    2.551891   1.525903   2.524607   3.473956   2.758286
     8  H    2.776500   2.188305   3.485013   4.328248   3.758521
     9  H    2.887104   2.170367   2.778408   3.781186   3.112987
    10  H    3.482014   2.150286   2.763552   3.757306   2.553179
    11  C    1.509589   2.572902   3.276943   3.625961   4.255963
    12  O    2.394192   3.570237   4.459159   4.817073   5.400279
    13  N    1.475982   2.511304   3.834925   4.011352   4.602416
    14  H    2.044913   3.011324   4.181563   4.121291   4.920626
    15  H    2.056310   2.490639   3.977670   4.326707   4.551476
    16  Cu   2.966066   4.209366   5.469439   5.722066   6.322467
    17  H    7.016555   8.144468   9.488990   9.532710  10.235041
    18  H    8.136051   9.492782  10.648272  10.523456  11.529003
    19  H    8.383394   9.755970  10.937988  10.946731  11.845673
    20  C    8.138447   9.456389  10.687183  10.672320  11.550179
    21  C    6.947603   8.174431   9.483634   9.556498  10.294752
    22  H    7.579727   8.745004  10.068597  10.328983  10.876083
    23  C    7.343728   8.451413   9.832491  10.066542  10.593201
    24  H    6.741739   7.723346   9.152560   9.469998   9.852371
    25  O    6.669800   8.104598   9.155479   9.213284  10.125828
    26  C    5.585436   6.914482   8.138801   8.164772   9.008991
    27  H    9.026491  10.283003  11.565264  11.574945  12.389056
    28  N    4.495181   5.684507   7.003065   7.093400   7.795263
    29  C    5.502547   6.902912   8.026226   8.119465   8.963987
    30  O    4.658627   6.026315   7.110697   7.294096   8.052194
    31  H    6.798903   8.226719   9.195716   9.290102  10.186169
    32  H    8.315488   9.364076  10.778437  11.020119  11.499635
    33  Cl   4.355194   4.953293   6.374025   6.959567   6.960859
    34  H    2.090077   1.087677   2.116839   2.468048   2.418452
    35  H    1.085941   2.152328   2.640018   2.405685   3.633884
    36  O    2.373962   2.945066   3.047248   3.422735   4.009413
    37  H    3.214460   3.846237   3.949494   4.340536   4.862202
    38  H    5.748643   7.144028   8.256908   8.139254   9.160772
    39  H    4.941188   5.947052   7.364303   7.564566   8.067639
    40  H    4.482502   5.622410   6.898240   6.872044   7.657504
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.789018   0.000000
     8  H    3.797470   1.086436   0.000000
     9  H    2.603067   1.086702   1.757617   0.000000
    10  H    3.122178   1.084531   1.749774   1.751651   0.000000
    11  C    3.093651   2.995187   3.192258   2.774837   4.040877
    12  O    4.271447   3.717330   3.590627   3.454846   4.799005
    13  N    4.312889   3.163209   2.862317   3.704181   4.059923
    14  H    4.797248   3.923665   3.687772   4.563861   4.708735
    15  H    4.543240   2.783700   2.244287   3.505789   3.551293
    16  Cu   5.637872   4.406324   3.861199   4.572967   5.421857
    17  H    9.899855   8.409437   7.621998   8.834002   9.237549
    18  H   10.947683   9.971260   9.337917  10.266304  10.904802
    19  H   11.094770  10.027437   9.351030  10.165538  11.004432
    20  C   10.947352   9.770939   9.062291  10.022705  10.702962
    21  C    9.779941   8.394395   7.632981   8.689901   9.294310
    22  H   10.183630   8.639796   7.818109   8.722347   9.555960
    23  C   10.061235   8.395144   7.530402   8.611539   9.262876
    24  H    9.400965   7.545459   6.628179   7.788364   8.366944
    25  O    9.142850   8.360755   7.826842   8.316357   9.407122
    26  C    8.395181   7.269537   6.631727   7.524225   8.227692
    27  H   11.863022  10.535473   9.765057  10.826085  11.427630
    28  N    7.364383   6.011303   5.333204   6.393897   6.913290
    29  C    8.086239   7.156967   6.597406   7.191159   8.188480
    30  O    7.078861   6.189898   5.690658   6.116940   7.244185
    31  H    9.069395   8.424541   7.950817   8.255898   9.488646
    32  H   11.046629   9.265468   8.352971   9.523942  10.083065
    33  Cl   6.528403   4.382100   3.440600   4.526193   5.178793
    34  H    3.038986   2.134006   2.515391   3.048506   2.444282
    35  H    3.018527   3.462673   3.810627   3.775061   4.280109
    36  O    2.458753   3.322383   3.839810   2.792817   4.222217
    37  H    3.240593   4.005807   4.428538   3.301893   4.904719
    38  H    8.543520   7.705938   7.174454   7.991742   8.666772
    39  H    7.755781   6.062478   5.245163   6.487659   6.891668
    40  H    7.380410   6.140679   5.529150   6.651924   6.981814
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216233   0.000000
    13  N    2.405734   2.633129   0.000000
    14  H    3.167355   3.438000   1.007491   0.000000
    15  H    3.004632   3.210680   1.009707   1.611027   0.000000
    16  Cu   2.775343   2.015515   2.062882   2.629984   2.516454
    17  H    7.221551   6.459447   5.660019   5.464783   5.798418
    18  H    8.141422   7.334092   7.004979   6.721709   7.439050
    19  H    8.096583   7.104479   7.331321   7.285487   7.739870
    20  C    8.044853   7.135753   6.969724   6.824308   7.315480
    21  C    6.926070   6.038246   5.697773   5.631625   5.935776
    22  H    7.189140   6.091587   6.487364   6.740438   6.638601
    23  C    7.170263   6.171320   6.113498   6.266114   6.185027
    24  H    6.616773   5.660692   5.492745   5.742596   5.429133
    25  O    6.080755   5.026183   5.912772   6.077698   6.472899
    26  C    5.526836   4.689124   4.449838   4.397756   4.871685
    27  H    8.984415   8.069869   7.787880   7.629781   8.039456
    28  N    4.691877   4.022241   3.194065   3.165574   3.478643
    29  C    5.038621   4.016522   4.655615   4.849709   5.182794
    30  O    3.991437   2.889596   4.007939   4.414644   4.551447
    31  H    6.009781   4.914827   6.216952   6.488597   6.807546
    32  H    8.204982   7.223052   7.031388   7.138979   7.023702
    33  Cl   4.146271   3.421367   3.477273   4.230372   3.141313
    34  H    3.426829   4.310365   2.545289   2.757578   2.328554
    35  H    2.078817   2.988070   2.085059   2.180741   2.844520
    36  O    1.296629   2.199428   3.596204   4.282234   4.135199
    37  H    1.867018   2.286401   4.272695   5.003234   4.815048
    38  H    5.785440   5.076985   4.696677   4.449384   5.255236
    39  H    5.168507   4.476907   3.560780   3.636726   3.563810
    40  H    4.963821   4.508666   3.134124   2.794525   3.436110
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.513360   0.000000
    18  H    5.707605   2.470866   0.000000
    19  H    5.646437   3.038767   1.759317   0.000000
    20  C    5.472838   2.116731   1.086026   1.083323   0.000000
    21  C    4.222202   1.087775   2.169353   2.175178   1.524362
    22  H    4.615450   3.048074   3.779894   2.600223   2.778464
    23  C    4.447841   2.133430   3.473615   2.785655   2.523874
    24  H    3.919251   2.515106   4.329243   3.796135   3.485186
    25  O    4.043591   3.958710   3.397825   2.450305   3.035275
    26  C    2.959112   2.088180   2.765541   2.904303   2.559204
    27  H    6.332885   2.415442   1.755150   1.754378   1.085223
    28  N    2.047904   2.548264   4.018439   4.315456   3.837517
    29  C    2.784708   3.432513   3.610750   3.094043   3.274503
    30  O    2.035483   4.325906   4.801010   4.274263   4.461128
    31  H    4.303567   4.876717   4.312323   3.233827   3.940186
    32  H    5.465721   2.443420   3.756403   3.114965   2.760797
    33  Cl   2.435740   5.092408   6.889167   6.514669   6.324573
    34  H    4.503824   7.969453   9.435044   9.860870   9.446170
    35  H    3.539305   7.287694   8.156672   8.549033   8.297988
    36  O    4.030796   8.475854   9.260552   9.158349   9.184748
    37  H    4.285689   8.706774   9.368931   9.100980   9.238490
    38  H    3.504464   2.494417   2.409229   3.039203   2.647932
    39  H    2.472854   2.389153   4.370152   4.543142   4.000581
    40  H    2.633874   2.693463   4.113310   4.789468   4.158071
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170052   0.000000
    23  C    1.525638   1.086734   0.000000
    24  H    2.189180   1.757811   1.086487   0.000000
    25  O    2.943348   2.809572   3.334383   3.859432   0.000000
    26  C    1.543717   2.887678   2.552135   2.779174   2.374555
    27  H    2.142315   3.117401   2.759745   3.758947   4.002856
    28  N    2.509869   3.691630   3.153252   2.850987   3.596263
    29  C    2.579635   2.797499   3.017028   3.222485   1.297401
    30  O    3.585735   3.496269   3.758771   3.647237   2.200480
    31  H    3.850471   3.335697   4.032201   4.464566   0.961395
    32  H    2.149535   1.752012   1.084591   1.749015   4.230797
    33  Cl   4.884851   4.552787   4.359075   3.409362   5.282477
    34  H    8.143518   8.916593   8.495019   7.756841   8.430282
    35  H    7.234300   8.065268   7.823921   7.335379   6.852221
    36  O    8.131021   8.287377   8.354283   7.818619   7.005243
    37  H    8.249668   8.194123   8.385275   7.894007   6.828381
    38  H    2.151407   3.783432   3.464626   3.811153   2.663093
    39  H    2.506837   3.448817   2.750591   2.188381   4.098915
    40  H    2.969366   4.524986   3.868236   3.625510   4.305179
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481980   0.000000
    28  N    1.475993   4.602683   0.000000
    29  C    1.510224   4.258834   2.405808   0.000000
    30  O    2.394037   5.411221   2.633472   1.215833   0.000000
    31  H    3.214480   4.861297   4.272463   1.866816   2.286892
    32  H    3.481531   2.552519   4.051976   4.060474   4.840460
    33  Cl   4.279710   6.910253   3.326203   4.167849   3.502454
    34  H    6.965201  10.215901   5.641069   7.185223   6.444122
    35  H    5.799377   9.227466   4.834748   5.758269   5.020513
    36  O    6.707923  10.152660   5.960640   6.081162   4.989023
    37  H    6.851542  10.217232   6.260998   6.027129   4.884572
    38  H    1.086136   3.636380   2.082488   2.076389   2.973187
    39  H    2.056011   4.579316   1.010124   2.967385   3.162822
    40  H    2.045301   4.878587   1.007630   3.191310   3.469652
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.929201   0.000000
    33  Cl   5.488561   5.153813   0.000000
    34  H    8.667414   9.342780   5.201230   0.000000
    35  H    6.996216   8.805652   5.282031   2.505454   0.000000
    36  O    6.801668   9.401852   5.233996   3.961773   2.654547
    37  H    6.498993   9.444519   5.390047   4.874363   3.509074
    38  H    3.510705   4.279711   5.190196   7.151154   5.758858
    39  H    4.770850   3.537231   2.887949   5.847966   5.436017
    40  H    5.031166   4.642354   4.041847   5.416877   4.671636
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961484   0.000000
    38  H    6.914033   7.101073   0.000000
    39  H    6.454298   6.752274   2.862210   0.000000
    40  H    6.225173   6.646239   2.193850   1.613603   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.28D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.799033   -0.390382    0.874887
      2          6           0        4.083555    0.467237    0.895387
      3          6           0        5.350652   -0.363490    1.061438
      4          1           0        5.281205   -1.020174    1.923602
      5          1           0        6.195315    0.300252    1.215458
      6          1           0        5.555527   -0.968611    0.186403
      7          6           0        4.176254    1.405238   -0.304588
      8          1           0        3.282909    2.009745   -0.434392
      9          1           0        4.342898    0.851800   -1.224836
     10          1           0        5.011794    2.084495   -0.175397
     11          6           0        2.527213   -1.091776   -0.433936
     12          8           0        1.452424   -1.027124   -0.999509
     13          7           0        1.593793    0.390959    1.214632
     14          1           0        1.372012    0.257777    2.188344
     15          1           0        1.774718    1.378014    1.102847
     16         29           0        0.006916    0.003444   -0.045184
     17          1           0       -3.990818    1.181251    1.687245
     18          1           0       -5.241596   -0.927260    1.995325
     19          1           0       -5.538892   -1.011961    0.263379
     20          6           0       -5.336470   -0.338671    1.087573
     21          6           0       -4.090614    0.504512    0.841479
     22          1           0       -4.378005    0.711713   -1.299455
     23          6           0       -4.217736    1.340981   -0.428061
     24          1           0       -3.342577    1.956860   -0.615791
     25          8           0       -3.491609   -1.897325   -0.750898
     26          6           0       -2.785958   -0.319881    0.877672
     27          1           0       -6.193724    0.316588    1.203590
     28          7           0       -1.596278    0.519496    1.119879
     29          6           0       -2.510526   -1.145537   -0.356510
     30          8           0       -1.434066   -1.136094   -0.921661
     31          1           0       -3.233918   -2.413897   -1.519682
     32          1           0       -5.069569    2.007014   -0.343694
     33         17           0       -0.022769    2.035318   -1.388105
     34          1           0        3.977164    1.071204    1.793689
     35          1           0        2.901859   -1.184193    1.608753
     36          8           0        3.511258   -1.794672   -0.901739
     37          1           0        3.259223   -2.227221   -1.722611
     38          1           0       -2.854627   -1.039376    1.688414
     39          1           0       -1.777784    1.471472    0.835013
     40          1           0       -1.405694    0.553387    2.108741
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7246031      0.1664505      0.1583136
 Leave Link  202 at Thu Jul 22 10:59:26 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2155.8682248083 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2753
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     176
 GePol: Fraction of low-weight points (<1% of avg)   =       6.39%
 GePol: Cavity surface area                          =    367.956 Ang**2
 GePol: Cavity volume                                =    401.373 Ang**3
 Leave Link  301 at Thu Jul 22 10:59:26 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.95D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   585   585   585   585   585 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 22 10:59:29 2021, MaxMem=  4294967296 cpu:        35.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 10:59:29 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992   -0.003898   -0.000399   -0.000482 Ang=  -0.45 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999937   -0.011212   -0.000438   -0.000547 Ang=  -1.29 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.18D-01
 Max alpha theta=  0.896 degrees.
 Max  beta theta=  1.192 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Thu Jul 22 10:59:38 2021, MaxMem=  4294967296 cpu:       112.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22737027.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2748.
 Iteration    1 A*A^-1 deviation from orthogonality  is 7.44D-15 for   1631    125.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for    670.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.38D-12 for   2751   1970.
 E= -2905.09879575803    
 DIIS: error= 1.21D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09879575803     IErMin= 1 ErrMin= 1.21D-03
 ErrMax= 1.21D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-03 BMatP= 6.78D-03
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   105.043 Goal=   None    Shift=    0.000
 Gap=   171.197 Goal=   None    Shift=    0.000
 GapD=  105.043 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=9.30D-04 MaxDP=1.97D-01              OVMax= 7.27D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.15D-04    CP:  9.93D-01
 E= -2905.10122386900     Delta-E=       -0.002428110969 Rises=F Damp=F
 DIIS: error= 2.09D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10122386900     IErMin= 2 ErrMin= 2.09D-04
 ErrMax= 2.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 6.78D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03
 Coeff-Com: -0.850D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.848D-01 0.108D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.29D-05 MaxDP=1.24D-02 DE=-2.43D-03 OVMax= 2.00D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.64D-05    CP:  9.93D-01  1.07D+00
 E= -2905.10129655333     Delta-E=       -0.000072684330 Rises=F Damp=F
 DIIS: error= 1.70D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10129655333     IErMin= 3 ErrMin= 1.70D-04
 ErrMax= 1.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 1.90D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03
 Coeff-Com: -0.582D-01 0.518D+00 0.540D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.581D-01 0.517D+00 0.541D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.07D-05 MaxDP=2.42D-03 DE=-7.27D-05 OVMax= 1.01D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.90D-05    CP:  9.93D-01  1.07D+00  1.05D+00
 E= -2905.10131797393     Delta-E=       -0.000021420606 Rises=F Damp=F
 DIIS: error= 6.40D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10131797393     IErMin= 4 ErrMin= 6.40D-05
 ErrMax= 6.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-06 BMatP= 1.22D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-02-0.434D-01 0.153D+00 0.892D+00
 Coeff:     -0.176D-02-0.434D-01 0.153D+00 0.892D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.01D-05 MaxDP=1.01D-03 DE=-2.14D-05 OVMax= 6.24D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.53D-06    CP:  9.93D-01  1.08D+00  1.18D+00  1.07D+00
 E= -2905.10132112769     Delta-E=       -0.000003153756 Rises=F Damp=F
 DIIS: error= 5.49D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10132112769     IErMin= 5 ErrMin= 5.49D-05
 ErrMax= 5.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 7.73D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.326D-02-0.580D-01 0.349D-01 0.427D+00 0.593D+00
 Coeff:      0.326D-02-0.580D-01 0.349D-01 0.427D+00 0.593D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.58D-06 MaxDP=2.57D-04 DE=-3.15D-06 OVMax= 3.81D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.35D-06    CP:  9.93D-01  1.08D+00  1.18D+00  1.11D+00  1.08D+00
 E= -2905.10132221467     Delta-E=       -0.000001086982 Rises=F Damp=F
 DIIS: error= 5.32D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10132221467     IErMin= 6 ErrMin= 5.32D-05
 ErrMax= 5.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-07 BMatP= 2.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.653D-03 0.357D-02-0.288D-01-0.148D+00 0.611D-01 0.111D+01
 Coeff:      0.653D-03 0.357D-02-0.288D-01-0.148D+00 0.611D-01 0.111D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.71D-06 MaxDP=6.26D-04 DE=-1.09D-06 OVMax= 6.40D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.14D-06    CP:  9.93D-01  1.08D+00  1.17D+00  1.12D+00  1.30D+00
                    CP:  1.94D+00
 E= -2905.10132358496     Delta-E=       -0.000001370297 Rises=F Damp=F
 DIIS: error= 4.79D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10132358496     IErMin= 7 ErrMin= 4.79D-05
 ErrMax= 4.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-07 BMatP= 7.27D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-02 0.294D-01-0.208D-01-0.233D+00-0.283D+00 0.194D+00
 Coeff-Com:  0.131D+01
 Coeff:     -0.148D-02 0.294D-01-0.208D-01-0.233D+00-0.283D+00 0.194D+00
 Coeff:      0.131D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.09D-06 MaxDP=1.04D-03 DE=-1.37D-06 OVMax= 9.04D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.80D-06    CP:  9.93D-01  1.08D+00  1.15D+00  1.13D+00  1.63D+00
                    CP:  3.00D+00  2.01D+00
 E= -2905.10132525347     Delta-E=       -0.000001668504 Rises=F Damp=F
 DIIS: error= 3.97D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10132525347     IErMin= 8 ErrMin= 3.97D-05
 ErrMax= 3.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-07 BMatP= 5.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-02 0.116D-01 0.195D-01 0.361D-01-0.209D+00-0.111D+01
 Coeff-Com:  0.741D+00 0.151D+01
 Coeff:     -0.141D-02 0.116D-01 0.195D-01 0.361D-01-0.209D+00-0.111D+01
 Coeff:      0.741D+00 0.151D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.13D-06 MaxDP=1.31D-03 DE=-1.67D-06 OVMax= 1.54D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.58D-06    CP:  9.93D-01  1.08D+00  1.12D+00  1.14D+00  2.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2905.10132746912     Delta-E=       -0.000002215656 Rises=F Damp=F
 DIIS: error= 2.70D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10132746912     IErMin= 9 ErrMin= 2.70D-05
 ErrMax= 2.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 4.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.452D-03-0.246D-01 0.434D-01 0.312D+00 0.140D+00-0.129D+01
 Coeff-Com: -0.865D+00 0.146D+01 0.123D+01
 Coeff:      0.452D-03-0.246D-01 0.434D-01 0.312D+00 0.140D+00-0.129D+01
 Coeff:     -0.865D+00 0.146D+01 0.123D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.13D-05 MaxDP=1.91D-03 DE=-2.22D-06 OVMax= 2.16D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.23D-06    CP:  9.93D-01  1.09D+00  1.07D+00  1.15D+00  2.63D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.61D+00
 E= -2905.10132929111     Delta-E=       -0.000001821984 Rises=F Damp=F
 DIIS: error= 1.36D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10132929111     IErMin=10 ErrMin= 1.36D-05
 ErrMax= 1.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-08 BMatP= 2.94D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.942D-03-0.182D-01 0.109D-01 0.131D+00 0.170D+00-0.591D-01
 Coeff-Com: -0.773D+00-0.324D-01 0.539D+00 0.103D+01
 Coeff:      0.942D-03-0.182D-01 0.109D-01 0.131D+00 0.170D+00-0.591D-01
 Coeff:     -0.773D+00-0.324D-01 0.539D+00 0.103D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.21D-06 MaxDP=1.03D-03 DE=-1.82D-06 OVMax= 1.17D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.27D-06    CP:  9.93D-01  1.09D+00  1.04D+00  1.15D+00  2.91D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
 E= -2905.10132965117     Delta-E=       -0.000000360060 Rises=F Damp=F
 DIIS: error= 7.13D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10132965117     IErMin=11 ErrMin= 7.13D-06
 ErrMax= 7.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 6.69D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.706D-04 0.683D-03-0.396D-02-0.225D-01 0.705D-02 0.168D+00
 Coeff-Com: -0.474D-02-0.194D+00-0.948D-01 0.158D+00 0.986D+00
 Coeff:      0.706D-04 0.683D-03-0.396D-02-0.225D-01 0.705D-02 0.168D+00
 Coeff:     -0.474D-02-0.194D+00-0.948D-01 0.158D+00 0.986D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.64D-07 MaxDP=1.09D-04 DE=-3.60D-07 OVMax= 2.12D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.18D-07    CP:  9.93D-01  1.09D+00  1.04D+00  1.16D+00  2.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.24D+00
 E= -2905.10132968119     Delta-E=       -0.000000030023 Rises=F Damp=F
 DIIS: error= 6.30D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10132968119     IErMin=12 ErrMin= 6.30D-06
 ErrMax= 6.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-09 BMatP= 1.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-03 0.384D-02-0.320D-02-0.320D-01-0.307D-01 0.552D-01
 Coeff-Com:  0.144D+00-0.339D-01-0.135D+00-0.157D+00 0.248D+00 0.941D+00
 Coeff:     -0.171D-03 0.384D-02-0.320D-02-0.320D-01-0.307D-01 0.552D-01
 Coeff:      0.144D+00-0.339D-01-0.135D+00-0.157D+00 0.248D+00 0.941D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.50D-07 MaxDP=3.96D-05 DE=-3.00D-08 OVMax= 7.76D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.86D-07    CP:  9.93D-01  1.09D+00  1.04D+00  1.16D+00  2.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.30D+00  1.25D+00
 E= -2905.10132969685     Delta-E=       -0.000000015662 Rises=F Damp=F
 DIIS: error= 5.80D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10132969685     IErMin=13 ErrMin= 5.80D-06
 ErrMax= 5.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-09 BMatP= 8.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.299D-04-0.155D-02 0.440D-02 0.286D-01 0.388D-02-0.173D+00
 Coeff-Com: -0.399D-01 0.195D+00 0.128D+00-0.108D+00-0.104D+01-0.227D+00
 Coeff-Com:  0.222D+01
 Coeff:     -0.299D-04-0.155D-02 0.440D-02 0.286D-01 0.388D-02-0.173D+00
 Coeff:     -0.399D-01 0.195D+00 0.128D+00-0.108D+00-0.104D+01-0.227D+00
 Coeff:      0.222D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.39D-07 MaxDP=1.20D-04 DE=-1.57D-08 OVMax= 1.56D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.90D-07    CP:  9.93D-01  1.09D+00  1.03D+00  1.16D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.44D+00  1.72D+00  2.82D+00
 E= -2905.10132972852     Delta-E=       -0.000000031662 Rises=F Damp=F
 DIIS: error= 4.14D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10132972852     IErMin=14 ErrMin= 4.14D-06
 ErrMax= 4.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-09 BMatP= 6.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-03-0.465D-02 0.495D-02 0.429D-01 0.375D-01-0.104D+00
 Coeff-Com: -0.159D+00 0.731D-01 0.188D+00 0.134D+00-0.596D+00-0.113D+01
 Coeff-Com:  0.552D+00 0.196D+01
 Coeff:      0.176D-03-0.465D-02 0.495D-02 0.429D-01 0.375D-01-0.104D+00
 Coeff:     -0.159D+00 0.731D-01 0.188D+00 0.134D+00-0.596D+00-0.113D+01
 Coeff:      0.552D+00 0.196D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.96D-07 MaxDP=9.21D-05 DE=-3.17D-08 OVMax= 2.29D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.91D-07    CP:  9.93D-01  1.09D+00  1.03D+00  1.17D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.59D+00  2.54D+00  3.00D+00  2.32D+00
 E= -2905.10132975599     Delta-E=       -0.000000027469 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10132975599     IErMin=15 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-10 BMatP= 3.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.771D-04-0.140D-02 0.871D-03 0.912D-02 0.139D-01 0.586D-02
 Coeff-Com: -0.480D-01-0.296D-01 0.411D-01 0.813D-01 0.340D-01-0.409D+00
 Coeff-Com: -0.444D+00 0.896D+00 0.850D+00
 Coeff:      0.771D-04-0.140D-02 0.871D-03 0.912D-02 0.139D-01 0.586D-02
 Coeff:     -0.480D-01-0.296D-01 0.411D-01 0.813D-01 0.340D-01-0.409D+00
 Coeff:     -0.444D+00 0.896D+00 0.850D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.40D-07 MaxDP=2.82D-05 DE=-2.75D-08 OVMax= 7.67D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.88D-08    CP:  9.93D-01  1.09D+00  1.03D+00  1.17D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.64D+00  2.81D+00  3.00D+00  2.82D+00  1.34D+00
 E= -2905.10132975889     Delta-E=       -0.000000002906 Rises=F Damp=F
 DIIS: error= 3.51D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10132975889     IErMin=16 ErrMin= 3.51D-07
 ErrMax= 3.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 8.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.631D-05 0.431D-03-0.684D-03-0.552D-02-0.259D-02 0.232D-01
 Coeff-Com:  0.157D-01-0.276D-01-0.218D-01 0.391D-02 0.138D+00 0.803D-01
 Coeff-Com: -0.318D+00-0.453D-01 0.380D+00 0.780D+00
 Coeff:     -0.631D-05 0.431D-03-0.684D-03-0.552D-02-0.259D-02 0.232D-01
 Coeff:      0.157D-01-0.276D-01-0.218D-01 0.391D-02 0.138D+00 0.803D-01
 Coeff:     -0.318D+00-0.453D-01 0.380D+00 0.780D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.61D-08 MaxDP=1.04D-05 DE=-2.91D-09 OVMax= 2.13D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.70D-08    CP:  9.93D-01  1.09D+00  1.03D+00  1.17D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.66D+00  2.85D+00  3.00D+00  2.93D+00  1.43D+00
                    CP:  1.14D+00
 E= -2905.10132975908     Delta-E=       -0.000000000191 Rises=F Damp=F
 DIIS: error= 1.85D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10132975908     IErMin=17 ErrMin= 1.85D-07
 ErrMax= 1.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-11 BMatP= 1.75D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-04 0.400D-03-0.441D-03-0.383D-02-0.322D-02 0.900D-02
 Coeff-Com:  0.144D-01-0.816D-02-0.147D-01-0.110D-01 0.551D-01 0.100D+00
 Coeff-Com: -0.650D-01-0.162D+00 0.181D-01 0.314D+00 0.758D+00
 Coeff:     -0.144D-04 0.400D-03-0.441D-03-0.383D-02-0.322D-02 0.900D-02
 Coeff:      0.144D-01-0.816D-02-0.147D-01-0.110D-01 0.551D-01 0.100D+00
 Coeff:     -0.650D-01-0.162D+00 0.181D-01 0.314D+00 0.758D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.49D-08 MaxDP=5.93D-06 DE=-1.91D-10 OVMax= 4.97D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.48D-08    CP:  9.93D-01  1.09D+00  1.03D+00  1.17D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.66D+00  2.85D+00  3.00D+00  2.96D+00  1.45D+00
                    CP:  1.27D+00  1.29D+00
 E= -2905.10132975912     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 1.65D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10132975912     IErMin=18 ErrMin= 1.65D-07
 ErrMax= 1.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-12 BMatP= 3.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.987D-06-0.754D-04 0.114D-03 0.962D-03 0.502D-03-0.424D-02
 Coeff-Com: -0.210D-02 0.381D-02 0.487D-02-0.196D-02-0.242D-01-0.104D-01
 Coeff-Com:  0.661D-01-0.140D-02-0.936D-01-0.177D+00 0.484D-01 0.119D+01
 Coeff:      0.987D-06-0.754D-04 0.114D-03 0.962D-03 0.502D-03-0.424D-02
 Coeff:     -0.210D-02 0.381D-02 0.487D-02-0.196D-02-0.242D-01-0.104D-01
 Coeff:      0.661D-01-0.140D-02-0.936D-01-0.177D+00 0.484D-01 0.119D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.93D-08 MaxDP=5.43D-06 DE=-3.91D-11 OVMax= 3.49D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.10D-09    CP:  9.93D-01  1.09D+00  1.03D+00  1.17D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.67D+00  2.86D+00  3.00D+00  2.95D+00  1.45D+00
                    CP:  1.38D+00  1.58D+00  1.41D+00
 E= -2905.10132975911     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.10132975912     IErMin=19 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-12 BMatP= 9.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.291D-05-0.779D-04 0.918D-04 0.737D-03 0.624D-03-0.160D-02
 Coeff-Com: -0.271D-02 0.116D-02 0.292D-02 0.263D-02-0.105D-01-0.232D-01
 Coeff-Com:  0.339D-02 0.445D-01 0.128D-01-0.501D-01-0.210D+00-0.212D+00
 Coeff-Com:  0.144D+01
 Coeff:      0.291D-05-0.779D-04 0.918D-04 0.737D-03 0.624D-03-0.160D-02
 Coeff:     -0.271D-02 0.116D-02 0.292D-02 0.263D-02-0.105D-01-0.232D-01
 Coeff:      0.339D-02 0.445D-01 0.128D-01-0.501D-01-0.210D+00-0.212D+00
 Coeff:      0.144D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.11D-08 MaxDP=1.54D-06 DE= 7.28D-12 OVMax= 3.20D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.01D-09    CP:  9.93D-01  1.09D+00  1.03D+00  1.17D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.67D+00  2.86D+00  3.00D+00  2.96D+00  1.46D+00
                    CP:  1.43D+00  1.70D+00  1.74D+00  1.54D+00
 E= -2905.10132975908     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 1.18D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10132975912     IErMin=20 ErrMin= 1.18D-07
 ErrMax= 1.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-12 BMatP= 4.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.500D-06 0.366D-05-0.139D-04-0.114D-03-0.491D-04 0.952D-03
 Coeff-Com: -0.252D-03-0.318D-03-0.135D-02 0.145D-02 0.552D-02-0.749D-03
 Coeff-Com: -0.220D-01 0.819D-02 0.365D-01 0.599D-01-0.342D-01-0.464D+00
 Coeff-Com:  0.906D-01 0.132D+01
 Coeff:      0.500D-06 0.366D-05-0.139D-04-0.114D-03-0.491D-04 0.952D-03
 Coeff:     -0.252D-03-0.318D-03-0.135D-02 0.145D-02 0.552D-02-0.749D-03
 Coeff:     -0.220D-01 0.819D-02 0.365D-01 0.599D-01-0.342D-01-0.464D+00
 Coeff:      0.906D-01 0.132D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.30D-09 MaxDP=7.35D-07 DE= 3.46D-11 OVMax= 2.85D-06

 Error on total polarization charges =  0.01634
 SCF Done:  E(UBHandHLYP) =  -2905.10132976     A.U. after   20 cycles
            NFock= 20  Conv=0.83D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900695130920D+03 PE=-1.118622713820D+04 EE= 3.224562452711D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 22 11:09:09 2021, MaxMem=  4294967296 cpu:      9058.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.88651488D+02


 **** Warning!!: The largest beta MO coefficient is  0.89136698D+02

 Leave Link  801 at Thu Jul 22 11:09:09 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 22 11:09:12 2021, MaxMem=  4294967296 cpu:        32.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 11:09:12 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 11:23:31 2021, MaxMem=  4294967296 cpu:     13683.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.07D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.28D+01 5.98D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.23D-01 8.05D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.15D-03 3.97D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.87D-05 5.63D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.82D-07 5.09D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.09D-09 4.40D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.99D-11 5.84D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.73D-13 3.22D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.01D-15 3.86D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.00D-16 1.70D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 3.20D-15 4.57D-09.
      3 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 6.19D-16 1.63D-09.
      3 vectors produced by pass 13 Test12= 8.78D-14 1.00D-09 XBig12= 3.78D-15 3.41D-09.
      3 vectors produced by pass 14 Test12= 8.78D-14 1.00D-09 XBig12= 8.25D-16 1.52D-09.
      3 vectors produced by pass 15 Test12= 8.78D-14 1.00D-09 XBig12= 1.09D-14 6.39D-09.
      2 vectors produced by pass 16 Test12= 8.78D-14 1.00D-09 XBig12= 1.25D-15 1.71D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   886 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.98 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 12:50:36 2021, MaxMem=  4294967296 cpu:     81476.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     271
 Leave Link  701 at Thu Jul 22 12:50:56 2021, MaxMem=  4294967296 cpu:       309.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 12:50:56 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 13:00:43 2021, MaxMem=  4294967296 cpu:      9362.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 6.31778774D-02-3.18024600D+00 4.15932025D+00
 Polarizability= 2.46787015D+02-3.67100096D-01 2.03475841D+02
                -4.26462174D-01 1.11768660D+00 2.00665458D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000111008    0.000141217    0.000033257
      2        6          -0.000011088   -0.000046845   -0.000190117
      3        6           0.000001428    0.000001027   -0.000034195
      4        1          -0.000001511   -0.000014323   -0.000006133
      5        1           0.000005252   -0.000008555   -0.000011879
      6        1          -0.000003120   -0.000000630   -0.000004469
      7        6          -0.000084322    0.000077640    0.000121956
      8        1          -0.000003615   -0.000038277   -0.000000523
      9        1           0.000044483   -0.000009120   -0.000008564
     10        1          -0.000011373    0.000011574    0.000036609
     11        6           0.000289338    0.000150721    0.000080751
     12        8          -0.000317090   -0.000163235   -0.000099823
     13        7          -0.000176633   -0.000155015    0.000151122
     14        1           0.000015143    0.000069294    0.000015125
     15        1          -0.000020591   -0.000024553   -0.000129525
     16       29           0.000047850   -0.000004988    0.000115187
     17        1          -0.000020993    0.000003963   -0.000002166
     18        1           0.000002659   -0.000002750   -0.000012645
     19        1           0.000000500   -0.000002259    0.000000290
     20        6           0.000002481   -0.000010740    0.000021945
     21        6           0.000042672    0.000038129    0.000017341
     22        1          -0.000005456    0.000009708   -0.000003360
     23        6          -0.000058678   -0.000018042   -0.000011925
     24        1           0.000017085    0.000003545   -0.000003634
     25        8           0.000044856    0.000036129    0.000002147
     26        6           0.000065618   -0.000039991   -0.000038750
     27        1          -0.000001224   -0.000001953    0.000013060
     28        7          -0.000162520    0.000176164   -0.000190504
     29        6           0.000216360   -0.000095149   -0.000054595
     30        8          -0.000296067    0.000116645   -0.000020031
     31        1           0.000000629    0.000018611   -0.000013702
     32        1           0.000000604   -0.000001901    0.000002688
     33       17           0.000126080   -0.000008891    0.000038412
     34        1           0.000014145   -0.000015689    0.000026681
     35        1           0.000063366    0.000032507    0.000029612
     36        8           0.000044562   -0.000079421    0.000005801
     37        1          -0.000011858   -0.000027031    0.000021033
     38        1          -0.000011780    0.000003144   -0.000004652
     39        1           0.000007235    0.000042530    0.000104072
     40        1           0.000034565   -0.000163190    0.000004105
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000317090 RMS     0.000082833
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 13:00:43 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000303981 RMS     0.000048577
 Search for a local minimum.
 Step number  10 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .48577D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  0  0 -1  0  0 -1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.02501829 RMS(Int)=  0.00016986
 Iteration  2 RMS(Cart)=  0.00032074 RMS(Int)=  0.00001978
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00001978
 ITry= 1 IFail=0 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91895  -0.00006   0.00000  -0.01025  -0.01025   2.90870
    R2        2.85271  -0.00001   0.00000  -0.00110  -0.00108   2.85163
    R3        2.78920   0.00007   0.00000   0.01109   0.01110   2.80030
    R4        2.05213   0.00000   0.00000   0.00016   0.00016   2.05229
    R5        2.88034   0.00000   0.00000   0.00060   0.00060   2.88094
    R6        2.88354  -0.00008   0.00000  -0.01356  -0.01356   2.86998
    R7        2.05541   0.00001   0.00000   0.00181   0.00181   2.05722
    R8        2.05223   0.00000   0.00000   0.00030   0.00030   2.05254
    R9        2.05079   0.00000   0.00000  -0.00023  -0.00023   2.05057
   R10        2.04740   0.00000   0.00000   0.00048   0.00048   2.04788
   R11        2.05307  -0.00002   0.00000  -0.00297  -0.00297   2.05010
   R12        2.05357   0.00002   0.00000   0.00383   0.00383   2.05740
   R13        2.04947   0.00000   0.00000   0.00022   0.00022   2.04969
   R14        2.29835   0.00030   0.00000   0.05000   0.05001   2.34836
   R15        2.45027   0.00007   0.00000   0.01204   0.01204   2.46232
   R16        3.80877   0.00004   0.00000   0.00599   0.00599   3.81476
   R17        1.90388   0.00000   0.00000   0.00001   0.00001   1.90390
   R18        1.90807  -0.00001   0.00000  -0.00191  -0.00191   1.90616
   R19        3.89828  -0.00001   0.00000  -0.00234  -0.00235   3.89593
   R20        3.86998   0.00000   0.00000   0.00011   0.00012   3.87010
   R21        3.84650   0.00004   0.00000   0.00674   0.00674   3.85325
   R22        4.60288  -0.00003   0.00000  -0.00508  -0.00508   4.59780
   R23        2.05560   0.00000   0.00000  -0.00005  -0.00005   2.05554
   R24        2.05229  -0.00001   0.00000  -0.00115  -0.00115   2.05114
   R25        2.04718   0.00000   0.00000  -0.00033  -0.00033   2.04686
   R26        2.88063   0.00001   0.00000   0.00129   0.00129   2.88191
   R27        2.05077   0.00000   0.00000   0.00034   0.00034   2.05111
   R28        2.88304   0.00001   0.00000   0.00229   0.00229   2.88533
   R29        2.91720   0.00002   0.00000   0.00410   0.00410   2.92131
   R30        2.05363   0.00000   0.00000   0.00009   0.00009   2.05372
   R31        2.05316   0.00002   0.00000   0.00247   0.00247   2.05564
   R32        2.04958   0.00000   0.00000  -0.00043  -0.00043   2.04915
   R33        2.45173  -0.00006   0.00000  -0.01011  -0.01011   2.44162
   R34        1.81677   0.00000   0.00000  -0.00033  -0.00033   1.81644
   R35        2.78922  -0.00004   0.00000  -0.00667  -0.00666   2.78256
   R36        2.85391   0.00000   0.00000   0.00051   0.00051   2.85442
   R37        2.05250   0.00000   0.00000  -0.00066  -0.00066   2.05183
   R38        1.90886   0.00001   0.00000   0.00193   0.00193   1.91078
   R39        1.90415   0.00001   0.00000   0.00090   0.00090   1.90505
   R40        2.29759  -0.00023   0.00000  -0.03751  -0.03752   2.26008
   R41        1.81694   0.00000   0.00000  -0.00071  -0.00071   1.81623
    A1        2.00338   0.00000   0.00000  -0.00030  -0.00027   2.00311
    A2        1.96285   0.00000   0.00000   0.00052   0.00047   1.96332
    A3        1.89457   0.00000   0.00000   0.00058   0.00058   1.89515
    A4        1.87391  -0.00002   0.00000  -0.00308  -0.00308   1.87084
    A5        1.83726   0.00000   0.00000  -0.00075  -0.00077   1.83650
    A6        1.88465   0.00002   0.00000   0.00322   0.00325   1.88790
    A7        1.97160   0.00001   0.00000   0.00107   0.00106   1.97266
    A8        1.96209   0.00001   0.00000   0.00130   0.00129   1.96339
    A9        1.81102  -0.00002   0.00000  -0.00308  -0.00308   1.80794
   A10        1.95003   0.00001   0.00000   0.00148   0.00147   1.95150
   A11        1.86918   0.00002   0.00000   0.00388   0.00388   1.87307
   A12        1.89029  -0.00003   0.00000  -0.00520  -0.00521   1.88508
   A13        1.94217   0.00001   0.00000   0.00116   0.00116   1.94333
   A14        1.90620   0.00001   0.00000   0.00201   0.00201   1.90821
   A15        1.95370  -0.00001   0.00000  -0.00207  -0.00207   1.95164
   A16        1.88276   0.00000   0.00000   0.00021   0.00021   1.88297
   A17        1.89183   0.00000   0.00000  -0.00040  -0.00040   1.89144
   A18        1.88498  -0.00001   0.00000  -0.00092  -0.00092   1.88407
   A19        1.96713  -0.00001   0.00000  -0.00213  -0.00213   1.96500
   A20        1.94142   0.00000   0.00000   0.00024   0.00024   1.94166
   A21        1.91573  -0.00002   0.00000  -0.00404  -0.00404   1.91169
   A22        1.88419   0.00001   0.00000   0.00183   0.00183   1.88602
   A23        1.87469   0.00002   0.00000   0.00307   0.00307   1.87775
   A24        1.87728   0.00001   0.00000   0.00135   0.00135   1.87863
   A25        2.13838  -0.00002   0.00000  -0.00305  -0.00305   2.13533
   A26        2.01310  -0.00001   0.00000  -0.00181  -0.00181   2.01129
   A27        2.13141   0.00003   0.00000   0.00484   0.00484   2.13626
   A28        2.02727  -0.00003   0.00000  -0.00564  -0.00568   2.02158
   A29        1.90947   0.00000   0.00000  -0.00058  -0.00069   1.90879
   A30        1.92377  -0.00003   0.00000  -0.00538  -0.00533   1.91845
   A31        1.96940   0.00007   0.00000   0.01154   0.01147   1.98086
   A32        1.85008   0.00003   0.00000   0.00483   0.00486   1.85494
   A33        1.97802   0.00004   0.00000   0.00669   0.00666   1.98468
   A34        1.82747  -0.00011   0.00000  -0.01860  -0.01857   1.80890
   A35        1.40353   0.00001   0.00000   0.00242   0.00243   1.40596
   A36        2.85661  -0.00004   0.00000  -0.00600  -0.00601   2.85060
   A37        1.58838   0.00002   0.00000   0.00293   0.00296   1.59134
   A38        1.74591  -0.00004   0.00000  -0.00698  -0.00698   1.73894
   A39        1.77975   0.00001   0.00000   0.00222   0.00230   1.78204
   A40        2.72067   0.00011   0.00000   0.01833   0.01832   2.73900
   A41        1.76133  -0.00015   0.00000  -0.02506  -0.02508   1.73625
   A42        1.40184  -0.00003   0.00000  -0.00500  -0.00502   1.39682
   A43        1.66485   0.00008   0.00000   0.01359   0.01361   1.67845
   A44        1.79361   0.00004   0.00000   0.00642   0.00645   1.80006
   A45        1.89168   0.00000   0.00000  -0.00047  -0.00047   1.89120
   A46        1.94263  -0.00001   0.00000  -0.00119  -0.00119   1.94144
   A47        1.88272   0.00000   0.00000  -0.00048  -0.00048   1.88224
   A48        1.95376   0.00001   0.00000   0.00090   0.00090   1.95466
   A49        1.88494   0.00000   0.00000   0.00033   0.00033   1.88527
   A50        1.90592   0.00001   0.00000   0.00089   0.00089   1.90681
   A51        1.86877   0.00000   0.00000  -0.00036  -0.00036   1.86841
   A52        1.88972   0.00000   0.00000  -0.00030  -0.00032   1.88941
   A53        1.80953   0.00000   0.00000   0.00063   0.00061   1.81014
   A54        1.94928  -0.00001   0.00000  -0.00091  -0.00089   1.94839
   A55        1.97311  -0.00005   0.00000  -0.00811  -0.00811   1.96501
   A56        1.96354   0.00005   0.00000   0.00899   0.00899   1.97253
   A57        1.94127   0.00001   0.00000   0.00139   0.00139   1.94266
   A58        1.96867   0.00000   0.00000  -0.00029  -0.00029   1.96837
   A59        1.91495   0.00000   0.00000  -0.00044  -0.00044   1.91451
   A60        1.88439   0.00000   0.00000  -0.00067  -0.00067   1.88372
   A61        1.87772  -0.00001   0.00000  -0.00082  -0.00082   1.87690
   A62        1.87337   0.00000   0.00000   0.00079   0.00079   1.87416
   A63        1.93023  -0.00001   0.00000  -0.00171  -0.00171   1.92852
   A64        1.96205   0.00001   0.00000   0.00219   0.00217   1.96423
   A65        2.01190   0.00002   0.00000   0.00392   0.00392   2.01581
   A66        1.89424  -0.00003   0.00000  -0.00551  -0.00550   1.88873
   A67        1.87340  -0.00001   0.00000  -0.00130  -0.00131   1.87210
   A68        1.88093   0.00000   0.00000  -0.00067  -0.00066   1.88027
   A69        1.83318   0.00001   0.00000   0.00107   0.00107   1.83425
   A70        1.97614  -0.00002   0.00000  -0.00315  -0.00317   1.97297
   A71        1.79027   0.00007   0.00000   0.01095   0.01096   1.80123
   A72        2.00283  -0.00006   0.00000  -0.00943  -0.00945   1.99338
   A73        1.92287   0.00001   0.00000   0.00175   0.00173   1.92460
   A74        1.90988   0.00000   0.00000   0.00080   0.00074   1.91062
   A75        1.85360   0.00000   0.00000   0.00030   0.00034   1.85394
   A76        2.01230   0.00000   0.00000   0.00022   0.00022   2.01252
   A77        2.13259  -0.00003   0.00000  -0.00520  -0.00520   2.12740
   A78        2.13778   0.00003   0.00000   0.00495   0.00495   2.14273
   A79        2.01637   0.00002   0.00000   0.00279   0.00279   2.01916
   A80        1.93153   0.00000   0.00000   0.00001   0.00001   1.93154
    D1       -1.36277   0.00005   0.00000   0.00765   0.00765  -1.35511
    D2        0.86380   0.00007   0.00000   0.01170   0.01170   0.87549
    D3        2.90234   0.00003   0.00000   0.00436   0.00435   2.90669
    D4        2.77122   0.00007   0.00000   0.01164   0.01165   2.78287
    D5       -1.28540   0.00010   0.00000   0.01569   0.01569  -1.26970
    D6        0.75314   0.00005   0.00000   0.00835   0.00835   0.76149
    D7        0.68704   0.00004   0.00000   0.00693   0.00692   0.69396
    D8        2.91360   0.00007   0.00000   0.01097   0.01096   2.92456
    D9       -1.33105   0.00002   0.00000   0.00363   0.00362  -1.32742
   D10       -2.25891   0.00008   0.00000   0.01305   0.01301  -2.24590
   D11        0.90816   0.00008   0.00000   0.01364   0.01362   0.92178
   D12       -0.06278   0.00007   0.00000   0.01107   0.01100  -0.05178
   D13        3.10429   0.00007   0.00000   0.01166   0.01161   3.11590
   D14        1.94221   0.00008   0.00000   0.01301   0.01296   1.95517
   D15       -1.17391   0.00008   0.00000   0.01359   0.01358  -1.16033
   D16       -1.70507   0.00000   0.00000   0.00080   0.00079  -1.70428
   D17        0.32271   0.00002   0.00000   0.00322   0.00322   0.32593
   D18        2.35883  -0.00010   0.00000  -0.01639  -0.01643   2.34240
   D19        2.35804   0.00002   0.00000   0.00314   0.00312   2.36116
   D20       -1.89736   0.00003   0.00000   0.00556   0.00555  -1.89181
   D21        0.13875  -0.00009   0.00000  -0.01404  -0.01409   0.12466
   D22        0.38489   0.00002   0.00000   0.00396   0.00396   0.38884
   D23        2.41267   0.00004   0.00000   0.00638   0.00638   2.41905
   D24       -1.83440  -0.00008   0.00000  -0.01322  -0.01326  -1.84766
   D25       -0.91974   0.00002   0.00000   0.00254   0.00254  -0.91720
   D26       -2.99641   0.00000   0.00000   0.00028   0.00028  -2.99613
   D27        1.20018   0.00001   0.00000   0.00140   0.00140   1.20157
   D28        3.13056  -0.00001   0.00000  -0.00139  -0.00138   3.12918
   D29        1.05389  -0.00002   0.00000  -0.00364  -0.00364   1.05025
   D30       -1.03271  -0.00002   0.00000  -0.00253  -0.00253  -1.03523
   D31        1.06332   0.00001   0.00000   0.00170   0.00170   1.06502
   D32       -1.01336   0.00000   0.00000  -0.00055  -0.00056  -1.01391
   D33       -3.09995   0.00000   0.00000   0.00056   0.00056  -3.09939
   D34        0.90954  -0.00004   0.00000  -0.00645  -0.00645   0.90310
   D35       -1.20946  -0.00005   0.00000  -0.00748  -0.00748  -1.21693
   D36        2.99822  -0.00004   0.00000  -0.00672  -0.00671   2.99151
   D37       -3.13569  -0.00002   0.00000  -0.00267  -0.00267  -3.13836
   D38        1.02850  -0.00002   0.00000  -0.00370  -0.00370   1.02480
   D39       -1.04701  -0.00002   0.00000  -0.00294  -0.00294  -1.04995
   D40       -1.08106   0.00000   0.00000  -0.00031  -0.00031  -1.08137
   D41        3.08313  -0.00001   0.00000  -0.00134  -0.00134   3.08179
   D42        1.00762   0.00000   0.00000  -0.00058  -0.00058   1.00704
   D43       -0.05024   0.00000   0.00000  -0.00049  -0.00051  -0.05075
   D44        3.06417  -0.00001   0.00000  -0.00122  -0.00127   3.06290
   D45        3.11780  -0.00004   0.00000  -0.00626  -0.00628   3.11152
   D46        0.00157  -0.00003   0.00000  -0.00555  -0.00554  -0.00397
   D47        0.10283  -0.00004   0.00000  -0.00684  -0.00681   0.09602
   D48       -1.64077  -0.00013   0.00000  -0.02058  -0.02056  -1.66133
   D49       -2.64327  -0.00015   0.00000  -0.02453  -0.02448  -2.66774
   D50        1.83956  -0.00019   0.00000  -0.03118  -0.03115   1.80840
   D51       -0.13329   0.00007   0.00000   0.01098   0.01104  -0.12225
   D52        2.72127   0.00003   0.00000   0.00551   0.00559   2.72685
   D53        1.09748   0.00004   0.00000   0.00680   0.00684   1.10432
   D54       -1.85201   0.00009   0.00000   0.01419   0.01423  -1.83778
   D55       -2.31579  -0.00002   0.00000  -0.00318  -0.00320  -2.31899
   D56        0.53877  -0.00005   0.00000  -0.00865  -0.00865   0.53012
   D57       -1.08502  -0.00004   0.00000  -0.00736  -0.00740  -1.09242
   D58        2.24868   0.00000   0.00000   0.00003  -0.00001   2.24867
   D59        1.95919  -0.00001   0.00000  -0.00110  -0.00110   1.95809
   D60       -1.46944  -0.00004   0.00000  -0.00657  -0.00655  -1.47599
   D61       -3.09323  -0.00003   0.00000  -0.00527  -0.00530  -3.09853
   D62        0.24047   0.00001   0.00000   0.00211   0.00209   0.24256
   D63       -0.85861   0.00001   0.00000   0.00139   0.00137  -0.85724
   D64       -2.93027  -0.00004   0.00000  -0.00586  -0.00587  -2.93614
   D65        1.35122  -0.00005   0.00000  -0.00858  -0.00856   1.34266
   D66       -2.54816  -0.00007   0.00000  -0.01133  -0.01136  -2.55952
   D67        1.66336  -0.00011   0.00000  -0.01858  -0.01859   1.64477
   D68       -0.33833  -0.00013   0.00000  -0.02130  -0.02129  -0.35962
   D69        0.16668   0.00004   0.00000   0.00686   0.00684   0.17352
   D70       -1.90499   0.00000   0.00000  -0.00038  -0.00039  -1.90538
   D71        2.37651  -0.00002   0.00000  -0.00311  -0.00308   2.37342
   D72        1.94810   0.00007   0.00000   0.01099   0.01096   1.95906
   D73       -0.12357   0.00002   0.00000   0.00374   0.00373  -0.11984
   D74       -2.12526   0.00001   0.00000   0.00102   0.00103  -2.12422
   D75        2.77886  -0.00007   0.00000  -0.01185  -0.01189   2.76697
   D76        1.58518  -0.00006   0.00000  -0.00928  -0.00929   1.57588
   D77       -0.11998  -0.00004   0.00000  -0.00595  -0.00596  -0.12594
   D78       -1.74984  -0.00011   0.00000  -0.01796  -0.01796  -1.76781
   D79       -1.07027   0.00000   0.00000   0.00030   0.00030  -1.06997
   D80       -3.13615   0.00001   0.00000   0.00140   0.00141  -3.13475
   D81        0.91153  -0.00002   0.00000  -0.00337  -0.00337   0.90816
   D82        3.09284   0.00001   0.00000   0.00112   0.00112   3.09396
   D83        1.02695   0.00001   0.00000   0.00222   0.00223   1.02918
   D84       -1.20855  -0.00002   0.00000  -0.00255  -0.00255  -1.21110
   D85        1.00645   0.00000   0.00000  -0.00045  -0.00045   1.00600
   D86       -1.05943   0.00000   0.00000   0.00065   0.00066  -1.05878
   D87        2.98825  -0.00003   0.00000  -0.00412  -0.00412   2.98413
   D88       -3.08437   0.00002   0.00000   0.00279   0.00279  -3.08158
   D89        1.07858   0.00002   0.00000   0.00286   0.00286   1.08144
   D90       -1.00890   0.00001   0.00000   0.00235   0.00235  -1.00655
   D91       -1.03103   0.00001   0.00000   0.00163   0.00163  -1.02940
   D92        3.13191   0.00001   0.00000   0.00170   0.00170   3.13361
   D93        1.04444   0.00001   0.00000   0.00119   0.00119   1.04563
   D94        1.20957  -0.00002   0.00000  -0.00271  -0.00271   1.20687
   D95       -0.91067  -0.00002   0.00000  -0.00264  -0.00264  -0.91331
   D96       -2.99814  -0.00002   0.00000  -0.00314  -0.00314  -3.00129
   D97       -0.76892   0.00002   0.00000   0.00336   0.00336  -0.76556
   D98       -2.92359   0.00000   0.00000   0.00015   0.00015  -2.92344
   D99        1.30993   0.00000   0.00000   0.00025   0.00025   1.31017
   D100      -2.78635   0.00004   0.00000   0.00726   0.00725  -2.77910
   D101       1.34217   0.00002   0.00000   0.00405   0.00403   1.34620
   D102      -0.70751   0.00003   0.00000   0.00414   0.00413  -0.70337
   D103       1.26878   0.00005   0.00000   0.00771   0.00772   1.27649
   D104      -0.88589   0.00003   0.00000   0.00450   0.00450  -0.88139
   D105      -2.93557   0.00003   0.00000   0.00459   0.00460  -2.93096
   D106      -3.10718  -0.00001   0.00000  -0.00155  -0.00154  -3.10873
   D107       0.00095  -0.00001   0.00000  -0.00236  -0.00236  -0.00141
   D108      -2.41058  -0.00008   0.00000  -0.01321  -0.01321  -2.42379
   D109      -0.41729   0.00000   0.00000  -0.00039  -0.00039  -0.41768
   D110       1.61446   0.00001   0.00000   0.00145   0.00146   1.61591
   D111      -0.18043  -0.00005   0.00000  -0.00756  -0.00757  -0.18800
   D112       1.81286   0.00003   0.00000   0.00526   0.00525   1.81811
   D113      -2.43857   0.00004   0.00000   0.00710   0.00710  -2.43148
   D114       1.78600  -0.00004   0.00000  -0.00727  -0.00727   1.77873
   D115      -2.50390   0.00003   0.00000   0.00555   0.00555  -2.49835
   D116      -0.47215   0.00004   0.00000   0.00739   0.00740  -0.46475
   D117      -0.88272   0.00004   0.00000   0.00726   0.00726  -0.87546
   D118       2.29244   0.00005   0.00000   0.00829   0.00830   2.30074
   D119      -3.08357   0.00002   0.00000   0.00256   0.00257  -3.08100
   D120       0.09159   0.00002   0.00000   0.00359   0.00361   0.09520
   D121       1.20099   0.00002   0.00000   0.00339   0.00339   1.20439
   D122      -1.90703   0.00003   0.00000   0.00442   0.00443  -1.90259
   D123      -3.05864   0.00002   0.00000   0.00395   0.00396  -3.05467
   D124       0.04709   0.00002   0.00000   0.00297   0.00297   0.05006
         Item               Value     Threshold  Converged?
 Maximum Force            0.000304     0.000450     YES
 RMS     Force            0.000049     0.000300     YES
 Maximum Displacement     0.120852     0.001800     NO 
 RMS     Displacement     0.024988     0.001200     NO 
 Predicted change in Energy=-1.909332D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 13:00:50 2021, MaxMem=  4294967296 cpu:       107.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.812021   -0.403655    0.886182
      2          6           0        4.081943    0.466088    0.892857
      3          6           0        5.361280   -0.347813    1.051106
      4          1           0        5.307763   -1.004547    1.914569
      5          1           0        6.199798    0.325514    1.195976
      6          1           0        5.565467   -0.951751    0.174779
      7          6           0        4.152102    1.401108   -0.301858
      8          1           0        3.248696    1.989138   -0.424375
      9          1           0        4.323751    0.849789   -1.224849
     10          1           0        4.978115    2.092246   -0.173419
     11          6           0        2.543624   -1.120681   -0.414189
     12          8           0        1.445365   -1.060032   -0.992505
     13          7           0        1.593083    0.370414    1.219199
     14          1           0        1.375560    0.247525    2.195229
     15          1           0        1.765707    1.355776    1.089841
     16         29           0        0.005785   -0.014442   -0.038864
     17          1           0       -3.992209    1.165326    1.703637
     18          1           0       -5.226605   -0.955221    1.984919
     19          1           0       -5.538164   -1.014138    0.255364
     20          6           0       -5.333312   -0.352797    1.088357
     21          6           0       -4.094156    0.502772    0.847003
     22          1           0       -4.404377    0.747941   -1.288854
     23          6           0       -4.238500    1.361423   -0.407252
     24          1           0       -3.367248    1.985746   -0.592831
     25          8           0       -3.490760   -1.868529   -0.789921
     26          6           0       -2.788448   -0.324591    0.866170
     27          1           0       -6.194308    0.294253    1.222932
     28          7           0       -1.598790    0.504121    1.123288
     29          6           0       -2.511693   -1.131621   -0.380303
     30          8           0       -1.451959   -1.123641   -0.934622
     31          1           0       -3.231085   -2.371985   -1.566480
     32          1           0       -5.093029    2.020690   -0.302421
     33         17           0        0.039981    2.026445   -1.363005
     34          1           0        3.971243    1.073452    1.789503
     35          1           0        2.926915   -1.189630    1.626788
     36          8           0        3.535035   -1.831979   -0.871326
     37          1           0        3.284960   -2.279507   -1.684291
     38          1           0       -2.861445   -1.055461    1.665811
     39          1           0       -1.776017    1.463473    0.857494
     40          1           0       -1.405731    0.517055    2.112652
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.539220   0.000000
     3  C    2.555198   1.524526   0.000000
     4  H    2.765389   2.170091   1.086155   0.000000
     5  H    3.479180   2.144051   1.085113   1.755325   0.000000
     6  H    2.896199   2.174108   1.083690   1.759565   1.754032
     7  C    2.542523   1.518726   2.520188   3.469190   2.755625
     8  H    2.762916   2.179239   3.478706   4.321176   3.755287
     9  H    2.883210   2.165728   2.773209   3.776611   3.107219
    10  H    3.470481   2.141135   2.756840   3.749466   2.547370
    11  C    1.509016   2.567612   3.268578   3.616223   4.248732
    12  O    2.414134   3.582621   4.474147   4.834488   5.414224
    13  N    1.481855   2.511986   3.839715   4.021555   4.606993
    14  H    2.049649   3.011387   4.189201   4.136263   4.927257
    15  H    2.057146   2.489036   3.978928   4.335604   4.553446
    16  Cu   2.980295   4.208809   5.475445   5.736478   6.325045
    17  H    7.030468   8.144828   9.497533   9.552084  10.239141
    18  H    8.132095   9.479545  10.646327  10.534718  11.524991
    19  H    8.396203   9.754175  10.948748  10.972110  11.851548
    20  C    8.148001   9.452820  10.694658  10.692983  11.553542
    21  C    6.965517   8.176310   9.495811   9.581638  10.301393
    22  H    7.624523   8.766808  10.101690  10.375875  10.899603
    23  C    7.382298   8.468865   9.859213  10.105434  10.611387
    24  H    6.788231   7.746423   9.183421   9.512345   9.873428
    25  O    6.684328   8.101112   9.168456   9.245255  10.132351
    26  C    5.601063   6.915790   8.151859   8.192076   9.017759
    27  H    9.039604  10.282986  11.574687  11.595812  12.394175
    28  N    4.509494   5.685532   7.012388   7.113556   7.800972
    29  C    5.520494   6.902872   8.040335   8.150244   8.972067
    30  O    4.692040   6.040777   7.138995   7.336614   8.073964
    31  H    6.812416   8.220911   9.207485   9.321991  10.190644
    32  H    8.353445   9.382195  10.804370  11.056381  11.517237
    33  Cl   4.318384   4.884781   6.307238   6.904993   6.883669
    34  H    2.083658   1.088633   2.120713   2.473864   2.424488
    35  H    1.086027   2.148056   2.639356   2.405308   3.632221
    36  O    2.377328   2.948314   3.038695   3.404177   4.003683
    37  H    3.217114   3.849047   3.940171   4.320769   4.855755
    38  H    5.763757   7.150049   8.275980   8.173153   9.177907
    39  H    4.953492   5.942367   7.366088   7.575517   8.063693
    40  H    4.487914   5.621838   6.904152   6.886618   7.662967
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785809   0.000000
     8  H    3.791469   1.084864   0.000000
     9  H    2.597376   1.088728   1.759153   0.000000
    10  H    3.119639   1.084650   1.750570   1.754251   0.000000
    11  C    3.083335   2.993199   3.188763   2.776468   4.038269
    12  O    4.283633   3.722986   3.587787   3.462153   4.805005
    13  N    4.314947   3.150321   2.839482   3.695905   4.045062
    14  H    4.803728   3.908373   3.661172   4.555380   4.689551
    15  H    4.538744   2.762926   2.212070   3.486747   3.529558
    16  Cu   5.642185   4.389178   3.831374   4.560514   5.401879
    17  H    9.908006   8.390911   7.591957   8.822175   9.211364
    18  H   10.942826   9.936890   9.290032  10.235720  10.866544
    19  H   11.104099  10.002258   9.310781  10.145079  10.973860
    20  C   10.953390   9.745868   9.023518  10.002799  10.672199
    21  C    9.791621   8.374226   7.598893   8.676068   9.266811
    22  H   10.219049   8.637946   7.801117   8.728956   9.543715
    23  C   10.089961   8.391357   7.513483   8.616402   9.248501
    24  H    9.434591   7.547654   6.618090   7.800084   8.356574
    25  O    9.153490   8.327189   7.774027   8.285228   9.369614
    26  C    8.405905   7.246623   6.592872   7.505658   8.200081
    27  H   11.871961  10.516572   9.734299  10.813409  11.401999
    28  N    7.371961   5.992360   5.300817   6.380417   6.889068
    29  C    8.098208   7.129308   6.551577   7.166766   8.156797
    30  O    7.106658   6.179016   5.660911   6.110440   7.229606
    31  H    9.079007   8.387309   7.893755   8.220224   9.447801
    32  H   11.075498   9.265868   8.342676   9.534024  10.072223
    33  Cl   6.462618   4.292623   3.343392   4.444580   5.079823
    34  H    3.041436   2.124585   2.502361   3.043125   2.429979
    35  H    3.021072   3.454372   3.796759   3.773886   4.268358
    36  O    2.447813   3.340347   3.857809   2.817610   4.238997
    37  H    3.227969   4.026162   4.450846   3.329064   4.925620
    38  H    8.558433   7.687411   7.139488   7.975772   8.645781
    39  H    7.758659   6.040743   5.212222   6.474560   6.861227
    40  H    7.383112   6.123799   5.501566   6.639020   6.961381
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.242698   0.000000
    13  N    2.407249   2.638111   0.000000
    14  H    3.169452   3.446190   1.007499   0.000000
    15  H    3.000017   3.205450   1.008698   1.613171   0.000000
    16  Cu   2.793789   2.018683   2.061638   2.633644   2.499759
    17  H    7.240726   6.464411   5.662336   5.467812   5.793670
    18  H    8.133852   7.306930   6.989405   6.714121   7.418511
    19  H    8.110176   7.094291   7.328073   7.290710   7.723948
    20  C    8.055644   7.126053   6.965278   6.826018   7.301732
    21  C    6.948836   6.042553   5.700942   5.639208   5.926599
    22  H    7.247861   6.129932   6.511710   6.767342   6.640601
    23  C    7.222056   6.205827   6.134721   6.287396   6.188038
    24  H    6.679836   5.709444   5.522466   5.769655   5.438333
    25  O    6.092146   5.006001   5.907190   6.088504   6.446712
    26  C    5.541125   4.681957   4.450334   4.408251   4.859422
    27  H    9.001869   8.068882   7.787764   7.632198   8.031586
    28  N    4.707803   4.023685   3.196112   3.172012   3.470774
    29  C    5.055442   4.004776   4.654428   4.862731   5.161842
    30  O    4.029335   2.898601   4.017888   4.435193   4.538649
    31  H    6.020033   4.890793   6.209135   6.498728   6.776443
    32  H    8.258279   7.260693   7.052859   7.157165   7.030132
    33  Cl   4.131934   3.411556   3.438363   4.196351   3.073171
    34  H    3.421780   4.321040   2.544633   2.753968   2.331014
    35  H    2.077801   3.012056   2.092600   2.189804   2.848826
    36  O    1.303002   2.230987   3.604442   4.288522   4.139864
    37  H    1.872329   2.312962   4.279577   5.008230   4.818633
    38  H    5.791841   5.061154   4.698447   4.464333   5.249414
    39  H    5.191756   4.490866   3.560399   3.633250   3.550970
    40  H    4.966337   4.500884   3.132515   2.795540   3.436221
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.517977   0.000000
    18  H    5.688468   2.469731   0.000000
    19  H    5.641041   3.039332   1.758380   0.000000
    20  C    5.467272   2.117032   1.085415   1.083150   0.000000
    21  C    4.226321   1.087747   2.168649   2.176284   1.525043
    22  H    4.646851   3.049441   3.780795   2.602884   2.779510
    23  C    4.476904   2.134237   3.473568   2.787737   2.524680
    24  H    3.960427   2.517425   4.330276   3.798897   3.487203
    25  O    4.028344   3.958985   3.398092   2.452441   3.036506
    26  C    2.953475   2.090513   2.755704   2.899914   2.554701
    27  H    6.334711   2.416420   1.754497   1.754594   1.085402
    28  N    2.047966   2.549990   4.004139   4.310113   3.831734
    29  C    2.775314   3.436670   3.605016   3.094738   3.274914
    30  O    2.039050   4.318872   4.774939   4.257362   4.444271
    31  H    4.285902   4.877042   4.312975   3.238129   3.942669
    32  H    5.496283   2.442892   3.755771   3.117604   2.761420
    33  Cl   2.433051   5.138519   6.916347   6.555911   6.367279
    34  H    4.500144   7.964445   9.420940   9.855985   9.439308
    35  H    3.562087   7.309309   8.164748   8.577248   8.319949
    36  O    4.056111   8.501392   9.257061   9.179392   9.201951
    37  H    4.311721   8.735108   9.362883   9.122003   9.256046
    38  H    3.494374   2.492379   2.388694   3.025871   2.633879
    39  H    2.482440   2.390890   4.362078   4.544763   4.000810
    40  H    2.627525   2.697669   4.096705   4.782372   4.151110
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.172148   0.000000
    23  C    1.526850   1.086782   0.000000
    24  H    2.191056   1.758478   1.087796   0.000000
    25  O    2.943922   2.815945   3.337385   3.861287   0.000000
    26  C    1.545889   2.899254   2.562596   2.793089   2.370575
    27  H    2.143697   3.117491   2.760712   3.761703   4.004794
    28  N    2.510615   3.707990   3.169478   2.875364   3.587394
    29  C    2.584901   2.817884   3.032797   3.239617   1.292050
    30  O    3.577795   3.513555   3.770740   3.667894   2.175433
    31  H    3.851496   3.344792   4.036958   4.467254   0.961219
    32  H    2.150115   1.751337   1.084362   1.750394   4.234495
    33  Cl   4.929179   4.625190   4.434086   3.493427   5.288231
    34  H    8.140310   8.929347   8.503443   7.769250   8.425567
    35  H    7.264140   8.124222   7.873269   7.390955   6.891150
    36  O    8.161389   8.358503   8.416711   7.892660   7.026362
    37  H    8.282504   8.273313   8.455155   7.977189   6.846838
    38  H    2.148980   3.789847   3.469179   3.821811   2.662281
    39  H    2.509347   3.468006   2.770166   2.215452   4.093478
    40  H    2.971482   4.540421   3.884258   3.650238   4.296893
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.479961   0.000000
    28  N    1.472467   4.601386   0.000000
    29  C    1.510492   4.262057   2.402047   0.000000
    30  O    2.380659   5.399568   2.627959   1.195981   0.000000
    31  H    3.210224   4.865217   4.262773   1.860926   2.263382
    32  H    3.489561   2.553449   4.067226   4.075098   4.852205
    33  Cl   4.300767   6.968064   3.344352   4.177334   3.511757
    34  H    6.964229  10.211101   5.638550   7.183235   6.454394
    35  H    5.830284   9.249958   4.858427   5.797434   5.073433
    36  O    6.728859  10.176781   5.982642   6.106924   5.037445
    37  H    6.871159  10.243666   6.283478   6.051381   4.933196
    38  H    1.085784   3.622961   2.078684   2.077188   2.958641
    39  H    2.054814   4.584966   1.011143   2.967806   3.163836
    40  H    2.043035   4.875624   1.008107   3.186865   3.461200
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.935613   0.000000
    33  Cl   5.485204   5.241437   0.000000
    34  H    8.660669   9.350638   5.128482   0.000000
    35  H    7.036753   8.851413   5.255130   2.497726   0.000000
    36  O    6.823139   9.466266   5.229204   3.963813   2.650094
    37  H    6.517766   9.517980   5.401327   4.876532   3.504179
    38  H    3.509640   4.279791   5.204820   7.157737   5.790047
    39  H    4.764831   3.557873   2.923252   5.835388   5.454204
    40  H    5.021403   4.657216   4.055679   5.415335   4.681950
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961109   0.000000
    38  H    6.924955   7.106319   0.000000
    39  H    6.485067   6.788524   2.859468   0.000000
    40  H    6.231633   6.651324   2.188967   1.615004   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.95D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.807984   -0.375875    0.887863
      2          6           0        4.076773    0.495483    0.877519
      3          6           0        5.357258   -0.313653    1.050256
      4          1           0        5.305069   -0.954166    1.925899
      5          1           0        6.194976    0.363355    1.182009
      6          1           0        5.561753   -0.933636    0.185278
      7          6           0        4.145058    1.408050   -0.334540
      8          1           0        3.240820    1.992512   -0.467534
      9          1           0        4.316922    0.839761   -1.247140
     10          1           0        4.970239    2.102542   -0.219541
     11          6           0        2.539811   -1.117481   -0.398696
     12          8           0        1.441159   -1.069097   -0.977419
     13          7           0        1.588219    0.402718    1.207017
     14          1           0        1.371390    0.297852    2.185303
     15          1           0        1.759486    1.385707    1.059126
     16         29           0        0.000737   -0.007691   -0.042708
     17          1           0       -3.997840    1.199334    1.679671
     18          1           0       -5.229314   -0.917168    2.001330
     19          1           0       -5.541741   -1.008877    0.273360
     20          6           0       -5.337297   -0.331783    1.093701
     21          6           0       -4.099391    0.520718    0.835656
     22          1           0       -4.411099    0.725433   -1.304241
     23          6           0       -4.245541    1.355536   -0.434380
     24          1           0       -3.375206    1.977401   -0.632118
     25          8           0       -3.493796   -1.880047   -0.756908
     26          6           0       -2.792594   -0.304449    0.869571
     27          1           0       -6.199062    0.316559    1.216624
     28          7           0       -1.603878    0.530473    1.110442
     29          6           0       -2.515467   -1.134328   -0.361724
     30          8           0       -1.456048   -1.135362   -0.916700
     31          1           0       -3.233889   -2.397625   -1.524047
     32          1           0       -5.100872    2.015545   -0.341428
     33         17           0        0.031546    2.008076   -1.404866
     34          1           0        3.965771    1.119393    1.762695
     35          1           0        2.924309   -1.147690    1.642996
     36          8           0        3.531900   -1.835933   -0.842995
     37          1           0        3.281965   -2.298935   -1.647291
     38          1           0       -2.864200   -1.020307    1.682804
     39          1           0       -1.782502    1.484447    0.826826
     40          1           0       -1.410295    0.562187    2.099280
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7265622      0.1662038      0.1579743
 Leave Link  202 at Thu Jul 22 13:00:50 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2155.0916345919 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2762
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.39D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     181
 GePol: Fraction of low-weight points (<1% of avg)   =       6.55%
 GePol: Cavity surface area                          =    367.069 Ang**2
 GePol: Cavity volume                                =    401.337 Ang**3
 Leave Link  301 at Thu Jul 22 13:00:51 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.96D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   584   584   584   584   584 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 22 13:00:53 2021, MaxMem=  4294967296 cpu:        39.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 13:00:54 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999975    0.007094    0.000620    0.000411 Ang=   0.82 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75286720670    
 Leave Link  401 at Thu Jul 22 13:00:59 2021, MaxMem=  4294967296 cpu:        83.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22885932.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.66D-15 for   2761.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.75D-15 for   2189    988.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.44D-15 for   2761.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.57D-11 for   2215   2208.
 E= -2905.09671152369    
 DIIS: error= 1.07D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09671152369     IErMin= 1 ErrMin= 1.07D-03
 ErrMax= 1.07D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-03 BMatP= 9.26D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.455 Goal=   None    Shift=    0.000
 GapD=    0.454 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.07D-03 MaxDP=2.08D-01              OVMax= 6.74D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.06D-03    CP:  1.01D+00
 E= -2905.09930046188     Delta-E=       -0.002588938192 Rises=F Damp=F
 DIIS: error= 3.53D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09930046188     IErMin= 2 ErrMin= 3.53D-04
 ErrMax= 3.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-04 BMatP= 9.26D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.53D-03
 Coeff-Com:  0.391D-01 0.961D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.389D-01 0.961D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=1.12D-02 DE=-2.59D-03 OVMax= 3.37D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.95D-05    CP:  1.01D+00  1.06D+00
 E= -2905.09939365425     Delta-E=       -0.000093192372 Rises=F Damp=F
 DIIS: error= 2.53D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09939365425     IErMin= 3 ErrMin= 2.53D-04
 ErrMax= 2.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-04 BMatP= 5.53D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03
 Coeff-Com: -0.438D-01 0.428D+00 0.616D+00
 Coeff-En:   0.000D+00 0.695D-01 0.930D+00
 Coeff:     -0.437D-01 0.427D+00 0.617D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.25D-05 MaxDP=7.83D-03 DE=-9.32D-05 OVMax= 1.86D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.09D-05    CP:  1.01D+00  1.08D+00  8.05D-01
 E= -2905.09944941797     Delta-E=       -0.000055763719 Rises=F Damp=F
 DIIS: error= 9.60D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09944941797     IErMin= 4 ErrMin= 9.60D-05
 ErrMax= 9.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-05 BMatP= 3.23D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.216D-01 0.126D+00 0.295D+00 0.601D+00
 Coeff:     -0.216D-01 0.126D+00 0.295D+00 0.601D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.29D-05 MaxDP=1.84D-03 DE=-5.58D-05 OVMax= 7.13D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.26D-05    CP:  1.01D+00  1.08D+00  8.04D-01  1.06D+00
 E= -2905.09945491731     Delta-E=       -0.000005499342 Rises=F Damp=F
 DIIS: error= 4.70D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09945491731     IErMin= 5 ErrMin= 4.70D-05
 ErrMax= 4.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-06 BMatP= 3.22D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.944D-03-0.239D-01 0.156D-01 0.251D+00 0.759D+00
 Coeff:     -0.944D-03-0.239D-01 0.156D-01 0.251D+00 0.759D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.83D-06 MaxDP=5.78D-04 DE=-5.50D-06 OVMax= 2.73D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.82D-06    CP:  1.01D+00  1.08D+00  8.28D-01  1.12D+00  1.02D+00
 E= -2905.09945581691     Delta-E=       -0.000000899598 Rises=F Damp=F
 DIIS: error= 4.28D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09945581691     IErMin= 6 ErrMin= 4.28D-05
 ErrMax= 4.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-07 BMatP= 3.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-02-0.213D-01-0.164D-01 0.791D-01 0.351D+00 0.606D+00
 Coeff:      0.113D-02-0.213D-01-0.164D-01 0.791D-01 0.351D+00 0.606D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.83D-06 MaxDP=3.44D-04 DE=-9.00D-07 OVMax= 1.95D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.35D-06    CP:  1.01D+00  1.08D+00  8.34D-01  1.14D+00  1.03D+00
                    CP:  9.69D-01
 E= -2905.09945606688     Delta-E=       -0.000000249964 Rises=F Damp=F
 DIIS: error= 3.86D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09945606688     IErMin= 7 ErrMin= 3.86D-05
 ErrMax= 3.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 5.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.836D-03-0.450D-02-0.134D-01-0.244D-01-0.385D-01 0.310D+00
 Coeff-Com:  0.770D+00
 Coeff:      0.836D-03-0.450D-02-0.134D-01-0.244D-01-0.385D-01 0.310D+00
 Coeff:      0.770D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.30D-06 MaxDP=3.78D-04 DE=-2.50D-07 OVMax= 2.57D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.30D-07    CP:  1.01D+00  1.08D+00  8.32D-01  1.15D+00  1.07D+00
                    CP:  9.94D-01  1.21D+00
 E= -2905.09945632476     Delta-E=       -0.000000257887 Rises=F Damp=F
 DIIS: error= 3.54D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09945632476     IErMin= 8 ErrMin= 3.54D-05
 ErrMax= 3.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 2.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.608D-03 0.100D-01 0.921D-02-0.277D-01-0.150D+00-0.317D+00
 Coeff-Com: -0.108D+00 0.158D+01
 Coeff:     -0.608D-03 0.100D-01 0.921D-02-0.277D-01-0.150D+00-0.317D+00
 Coeff:     -0.108D+00 0.158D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.52D-06 MaxDP=2.41D-04 DE=-2.58D-07 OVMax= 4.96D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.04D-07    CP:  1.01D+00  1.09D+00  8.30D-01  1.15D+00  1.09D+00
                    CP:  1.11D+00  1.65D+00  1.85D+00
 E= -2905.09945672721     Delta-E=       -0.000000402450 Rises=F Damp=F
 DIIS: error= 2.83D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09945672721     IErMin= 9 ErrMin= 2.83D-05
 ErrMax= 2.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-08 BMatP= 1.38D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.804D-03 0.634D-02 0.140D-01 0.902D-02-0.598D-02-0.334D+00
 Coeff-Com: -0.673D+00 0.485D+00 0.150D+01
 Coeff:     -0.804D-03 0.634D-02 0.140D-01 0.902D-02-0.598D-02-0.334D+00
 Coeff:     -0.673D+00 0.485D+00 0.150D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.94D-06 MaxDP=2.64D-04 DE=-4.02D-07 OVMax= 6.95D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.28D-07    CP:  1.01D+00  1.09D+00  8.30D-01  1.16D+00  1.10D+00
                    CP:  1.20D+00  2.15D+00  3.00D+00  2.15D+00
 E= -2905.09945714845     Delta-E=       -0.000000421234 Rises=F Damp=F
 DIIS: error= 1.85D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09945714845     IErMin=10 ErrMin= 1.85D-05
 ErrMax= 1.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-08 BMatP= 9.63D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-03-0.766D-02-0.138D-02 0.332D-01 0.175D+00 0.164D+00
 Coeff-Com: -0.330D+00-0.150D+01 0.903D+00 0.157D+01
 Coeff:      0.156D-03-0.766D-02-0.138D-02 0.332D-01 0.175D+00 0.164D+00
 Coeff:     -0.330D+00-0.150D+01 0.903D+00 0.157D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.85D-06 MaxDP=3.12D-04 DE=-4.21D-07 OVMax= 1.03D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.09D-06    CP:  1.01D+00  1.09D+00  8.28D-01  1.15D+00  1.11D+00
                    CP:  1.20D+00  2.79D+00  3.00D+00  3.00D+00  1.88D+00
 E= -2905.09945748602     Delta-E=       -0.000000337575 Rises=F Damp=F
 DIIS: error= 6.05D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09945748602     IErMin=11 ErrMin= 6.05D-06
 ErrMax= 6.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 5.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.288D-03-0.528D-02-0.481D-02 0.119D-01 0.813D-01 0.173D+00
 Coeff-Com:  0.318D-01-0.811D+00-0.257D-01 0.720D+00 0.828D+00
 Coeff:      0.288D-03-0.528D-02-0.481D-02 0.119D-01 0.813D-01 0.173D+00
 Coeff:      0.318D-01-0.811D+00-0.257D-01 0.720D+00 0.828D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.47D-07 MaxDP=1.03D-04 DE=-3.38D-07 OVMax= 3.27D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.70D-07    CP:  1.01D+00  1.09D+00  8.26D-01  1.15D+00  1.13D+00
                    CP:  1.23D+00  2.89D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.37D+00
 E= -2905.09945752166     Delta-E=       -0.000000035636 Rises=F Damp=F
 DIIS: error= 3.28D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09945752166     IErMin=12 ErrMin= 3.28D-06
 ErrMax= 3.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 1.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-03-0.745D-03-0.209D-02-0.172D-02-0.104D-02 0.440D-01
 Coeff-Com:  0.889D-01-0.415D-01-0.209D+00-0.181D-01 0.359D+00 0.782D+00
 Coeff:      0.105D-03-0.745D-03-0.209D-02-0.172D-02-0.104D-02 0.440D-01
 Coeff:      0.889D-01-0.415D-01-0.209D+00-0.181D-01 0.359D+00 0.782D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.00D-07 MaxDP=2.91D-05 DE=-3.56D-08 OVMax= 7.59D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.60D-07    CP:  1.01D+00  1.09D+00  8.26D-01  1.15D+00  1.13D+00
                    CP:  1.25D+00  2.94D+00  3.00D+00  3.00D+00  2.42D+00
                    CP:  1.45D+00  1.18D+00
 E= -2905.09945752648     Delta-E=       -0.000000004822 Rises=F Damp=F
 DIIS: error= 2.40D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09945752648     IErMin=13 ErrMin= 2.40D-06
 ErrMax= 2.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 3.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.451D-04 0.928D-03 0.651D-03-0.239D-02-0.154D-01-0.290D-01
 Coeff-Com:  0.852D-02 0.140D+00-0.194D-01-0.129D+00-0.113D+00 0.828D-01
 Coeff-Com:  0.107D+01
 Coeff:     -0.451D-04 0.928D-03 0.651D-03-0.239D-02-0.154D-01-0.290D-01
 Coeff:      0.852D-02 0.140D+00-0.194D-01-0.129D+00-0.113D+00 0.828D-01
 Coeff:      0.107D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.63D-07 MaxDP=2.95D-05 DE=-4.82D-09 OVMax= 3.27D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.90D-08    CP:  1.01D+00  1.09D+00  8.26D-01  1.15D+00  1.13D+00
                    CP:  1.25D+00  2.97D+00  3.00D+00  3.00D+00  2.44D+00
                    CP:  1.49D+00  1.26D+00  1.29D+00
 E= -2905.09945752915     Delta-E=       -0.000000002668 Rises=F Damp=F
 DIIS: error= 2.14D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09945752915     IErMin=14 ErrMin= 2.14D-06
 ErrMax= 2.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-10 BMatP= 1.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.406D-04 0.278D-03 0.869D-03 0.965D-03 0.987D-03-0.195D-01
 Coeff-Com: -0.432D-01 0.150D-01 0.986D-01 0.157D-01-0.171D+00-0.366D+00
 Coeff-Com:  0.326D-01 0.144D+01
 Coeff:     -0.406D-04 0.278D-03 0.869D-03 0.965D-03 0.987D-03-0.195D-01
 Coeff:     -0.432D-01 0.150D-01 0.986D-01 0.157D-01-0.171D+00-0.366D+00
 Coeff:      0.326D-01 0.144D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.97D-07 MaxDP=3.17D-05 DE=-2.67D-09 OVMax= 4.38D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.30D-08    CP:  1.01D+00  1.09D+00  8.25D-01  1.15D+00  1.14D+00
                    CP:  1.24D+00  2.99D+00  3.00D+00  3.00D+00  2.45D+00
                    CP:  1.52D+00  1.33D+00  1.74D+00  2.16D+00
 E= -2905.09945753233     Delta-E=       -0.000000003183 Rises=F Damp=F
 DIIS: error= 1.84D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09945753233     IErMin=15 ErrMin= 1.84D-06
 ErrMax= 1.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-10 BMatP= 9.94D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.559D-04-0.140D-02-0.763D-03 0.450D-02 0.254D-01 0.400D-01
 Coeff-Com: -0.311D-01-0.217D+00 0.679D-01 0.210D+00 0.107D+00-0.275D+00
 Coeff-Com: -0.171D+01 0.575D+00 0.220D+01
 Coeff:      0.559D-04-0.140D-02-0.763D-03 0.450D-02 0.254D-01 0.400D-01
 Coeff:     -0.311D-01-0.217D+00 0.679D-01 0.210D+00 0.107D+00-0.275D+00
 Coeff:     -0.171D+01 0.575D+00 0.220D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.66D-07 MaxDP=7.74D-05 DE=-3.18D-09 OVMax= 1.11D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.13D-07    CP:  1.01D+00  1.09D+00  8.24D-01  1.15D+00  1.14D+00
                    CP:  1.24D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  1.60D+00  1.54D+00  2.82D+00  3.00D+00  3.00D+00
 E= -2905.09945753800     Delta-E=       -0.000000005670 Rises=F Damp=F
 DIIS: error= 1.04D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09945753800     IErMin=16 ErrMin= 1.04D-06
 ErrMax= 1.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-10 BMatP= 7.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.240D-04-0.217D-03-0.524D-03-0.270D-03 0.153D-02 0.114D-01
 Coeff-Com:  0.184D-01-0.228D-01-0.408D-01 0.501D-02 0.926D-01 0.171D+00
 Coeff-Com: -0.100D+00-0.738D+00 0.619D-01 0.154D+01
 Coeff:      0.240D-04-0.217D-03-0.524D-03-0.270D-03 0.153D-02 0.114D-01
 Coeff:      0.184D-01-0.228D-01-0.408D-01 0.501D-02 0.926D-01 0.171D+00
 Coeff:     -0.100D+00-0.738D+00 0.619D-01 0.154D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.49D-07 MaxDP=5.22D-05 DE=-5.67D-09 OVMax= 8.20D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.38D-07    CP:  1.01D+00  1.09D+00  8.23D-01  1.15D+00  1.15D+00
                    CP:  1.24D+00  3.00D+00  3.00D+00  3.00D+00  2.52D+00
                    CP:  1.67D+00  1.66D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00
 E= -2905.09945754005     Delta-E=       -0.000000002052 Rises=F Damp=F
 DIIS: error= 4.45D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09945754005     IErMin=17 ErrMin= 4.45D-07
 ErrMax= 4.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 2.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-04 0.546D-03 0.176D-03-0.214D-02-0.106D-01-0.129D-01
 Coeff-Com:  0.185D-01 0.895D-01-0.459D-01-0.894D-01-0.169D-01 0.174D+00
 Coeff-Com:  0.730D+00-0.495D+00-0.948D+00 0.507D+00 0.110D+01
 Coeff:     -0.176D-04 0.546D-03 0.176D-03-0.214D-02-0.106D-01-0.129D-01
 Coeff:      0.185D-01 0.895D-01-0.459D-01-0.894D-01-0.169D-01 0.174D+00
 Coeff:      0.730D+00-0.495D+00-0.948D+00 0.507D+00 0.110D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.58D-07 MaxDP=2.05D-05 DE=-2.05D-09 OVMax= 3.92D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.15D-08    CP:  1.01D+00  1.09D+00  8.23D-01  1.15D+00  1.15D+00
                    CP:  1.24D+00  3.00D+00  3.00D+00  3.00D+00  2.54D+00
                    CP:  1.69D+00  1.71D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.51D+00  1.57D+00
 E= -2905.09945754052     Delta-E=       -0.000000000468 Rises=F Damp=F
 DIIS: error= 1.74D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09945754052     IErMin=18 ErrMin= 1.74D-07
 ErrMax= 1.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-11 BMatP= 1.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.919D-05 0.118D-03 0.225D-03-0.150D-03-0.144D-02-0.517D-02
 Coeff-Com: -0.616D-02 0.170D-01 0.111D-01-0.786D-02-0.397D-01-0.576D-01
 Coeff-Com:  0.116D+00 0.256D+00-0.115D+00-0.607D+00 0.159D+00 0.128D+01
 Coeff:     -0.919D-05 0.118D-03 0.225D-03-0.150D-03-0.144D-02-0.517D-02
 Coeff:     -0.616D-02 0.170D-01 0.111D-01-0.786D-02-0.397D-01-0.576D-01
 Coeff:      0.116D+00 0.256D+00-0.115D+00-0.607D+00 0.159D+00 0.128D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.08D-08 MaxDP=1.23D-05 DE=-4.68D-10 OVMax= 1.92D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.18D-08    CP:  1.01D+00  1.09D+00  8.23D-01  1.15D+00  1.15D+00
                    CP:  1.24D+00  3.00D+00  3.00D+00  3.00D+00  2.55D+00
                    CP:  1.70D+00  1.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.70D+00  1.85D+00  1.89D+00
 E= -2905.09945754053     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 9.93D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09945754053     IErMin=19 ErrMin= 9.93D-08
 ErrMax= 9.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-12 BMatP= 3.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-05-0.982D-04 0.714D-05 0.508D-03 0.209D-02 0.160D-02
 Coeff-Com: -0.510D-02-0.174D-01 0.131D-01 0.189D-01-0.411D-02-0.516D-01
 Coeff-Com: -0.150D+00 0.172D+00 0.205D+00-0.262D+00-0.228D+00 0.276D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.167D-05-0.982D-04 0.714D-05 0.508D-03 0.209D-02 0.160D-02
 Coeff:     -0.510D-02-0.174D-01 0.131D-01 0.189D-01-0.411D-02-0.516D-01
 Coeff:     -0.150D+00 0.172D+00 0.205D+00-0.262D+00-0.228D+00 0.276D+00
 Coeff:      0.103D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.23D-08 MaxDP=6.18D-06 DE=-1.18D-11 OVMax= 5.99D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.22D-08    CP:  1.01D+00  1.09D+00  8.23D-01  1.15D+00  1.15D+00
                    CP:  1.24D+00  3.00D+00  3.00D+00  3.00D+00  2.55D+00
                    CP:  1.71D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.76D+00  1.95D+00  2.25D+00  1.40D+00
 E= -2905.09945754062     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 7.94D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09945754062     IErMin=20 ErrMin= 7.94D-08
 ErrMax= 7.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-12 BMatP= 7.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.297D-05-0.630D-04-0.589D-04 0.245D-03 0.107D-02 0.175D-02
 Coeff-Com: -0.509D-04-0.105D-01 0.205D-02 0.841D-02 0.817D-02-0.288D-02
 Coeff-Com: -0.799D-01-0.450D-02 0.971D-01 0.597D-01-0.108D+00-0.224D+00
 Coeff-Com:  0.311D+00 0.941D+00
 Coeff:      0.297D-05-0.630D-04-0.589D-04 0.245D-03 0.107D-02 0.175D-02
 Coeff:     -0.509D-04-0.105D-01 0.205D-02 0.841D-02 0.817D-02-0.288D-02
 Coeff:     -0.799D-01-0.450D-02 0.971D-01 0.597D-01-0.108D+00-0.224D+00
 Coeff:      0.311D+00 0.941D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.23D-08 MaxDP=3.58D-06 DE=-8.64D-11 OVMax= 2.18D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09945754064     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 6.85D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09945754064     IErMin=20 ErrMin= 6.85D-08
 ErrMax= 6.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 2.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.206D-04-0.540D-05-0.117D-03-0.483D-03-0.375D-03 0.127D-02
 Coeff-Com:  0.400D-02-0.298D-02-0.455D-02 0.869D-03 0.123D-01 0.360D-01
 Coeff-Com: -0.388D-01-0.503D-01 0.587D-01 0.564D-01-0.562D-01-0.250D+00
 Coeff-Com: -0.468D-01 0.128D+01
 Coeff:      0.206D-04-0.540D-05-0.117D-03-0.483D-03-0.375D-03 0.127D-02
 Coeff:      0.400D-02-0.298D-02-0.455D-02 0.869D-03 0.123D-01 0.360D-01
 Coeff:     -0.388D-01-0.503D-01 0.587D-01 0.564D-01-0.562D-01-0.250D+00
 Coeff:     -0.468D-01 0.128D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.34D-09 MaxDP=2.05D-06 DE=-2.09D-11 OVMax= 1.17D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.72D-09    CP:  1.00D+00
 E= -2905.09945754058     Delta-E=        0.000000000057 Rises=F Damp=F
 DIIS: error= 5.83D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09945754064     IErMin=20 ErrMin= 5.83D-08
 ErrMax= 5.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-13 BMatP= 1.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.811D-05-0.381D-04-0.207D-04-0.905D-04-0.183D-03 0.869D-03
 Coeff-Com:  0.382D-04-0.503D-03-0.165D-02-0.212D-02 0.140D-01 0.105D-01
 Coeff-Com: -0.185D-01-0.321D-01 0.290D-01 0.951D-01-0.943D-01-0.394D+00
 Coeff-Com: -0.814D-01 0.148D+01
 Coeff:      0.811D-05-0.381D-04-0.207D-04-0.905D-04-0.183D-03 0.869D-03
 Coeff:      0.382D-04-0.503D-03-0.165D-02-0.212D-02 0.140D-01 0.105D-01
 Coeff:     -0.185D-01-0.321D-01 0.290D-01 0.951D-01-0.943D-01-0.394D+00
 Coeff:     -0.814D-01 0.148D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.73D-09 MaxDP=7.07D-07 DE= 5.73D-11 OVMax= 1.43D-06

 Error on total polarization charges =  0.01635
 SCF Done:  E(UBHandHLYP) =  -2905.09945754     A.U. after   22 cycles
            NFock= 22  Conv=0.57D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900682269620D+03 PE=-1.118469626313D+04 EE= 3.223822901375D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 22 13:11:29 2021, MaxMem=  4294967296 cpu:     10029.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.96677351D+02


 **** Warning!!: The largest beta MO coefficient is  0.96087209D+02

 Leave Link  801 at Thu Jul 22 13:11:29 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 22 13:11:34 2021, MaxMem=  4294967296 cpu:        65.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 13:11:34 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     270
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 13:26:00 2021, MaxMem=  4294967296 cpu:     13797.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.10D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.30D+01 5.89D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.27D-01 8.26D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.22D-03 4.17D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.97D-05 6.04D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.82D-07 4.98D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.04D-09 4.31D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.03D-11 5.62D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.79D-13 2.85D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 5.50D-15 3.35D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 2.24D-15 2.69D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 1.09D-15 2.01D-09.
      3 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 3.25D-15 3.38D-09.
      1 vectors produced by pass 13 Test12= 8.78D-14 1.00D-09 XBig12= 7.47D-16 1.19D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   877 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.08 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 14:57:17 2021, MaxMem=  4294967296 cpu:     87537.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     270
 Leave Link  701 at Thu Jul 22 14:57:37 2021, MaxMem=  4294967296 cpu:       306.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 14:57:37 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 15:07:29 2021, MaxMem=  4294967296 cpu:      9473.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.36818311D-02-3.11573726D+00 4.19598705D+00
 Polarizability= 2.47246955D+02-6.28065274D-01 2.03503939D+02
                -7.52694242D-02 1.31076485D+00 2.00488462D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.005719493   -0.000547587   -0.001015667
      2        6           0.001343923    0.000191673    0.003296376
      3        6          -0.000085265   -0.000347909    0.000009383
      4        1          -0.000013707    0.000087774   -0.000104552
      5        1          -0.000136944    0.000184600    0.000043921
      6        1           0.000059711    0.000088064    0.000190775
      7        6           0.001520605    0.000712189   -0.003160432
      8        1          -0.000473196    0.000797065   -0.000623400
      9        1          -0.000208048    0.000897839    0.000818005
     10        1          -0.000191391    0.000209379   -0.000538952
     11        6          -0.023971328   -0.001991921   -0.016985484
     12        8           0.033856370   -0.003432965    0.016224915
     13        7           0.002635441   -0.002308878   -0.000149377
     14        1           0.000190081    0.000180070    0.000079867
     15        1           0.000153942    0.000928567    0.000491658
     16       29           0.001500491   -0.000835312   -0.000507266
     17        1           0.000073877    0.000031538   -0.000027581
     18        1          -0.000018674   -0.000235856    0.000356589
     19        1           0.000078129    0.000008734   -0.000167410
     20        6          -0.000300079    0.000810544   -0.000069751
     21        6          -0.000014723   -0.001107162   -0.000243197
     22        1           0.000094959   -0.000142638    0.000137487
     23        6           0.001474518   -0.000438632    0.000113910
     24        1          -0.000621049   -0.000373641    0.000287018
     25        8          -0.008654207   -0.004782928   -0.001744308
     26        6          -0.002453025    0.000473840    0.000170962
     27        1           0.000028155   -0.000070014   -0.000052629
     28        7           0.001644927    0.002065898    0.000433005
     29        6          -0.021897377    0.002463101    0.014586113
     30        8           0.030629097    0.002142414   -0.013777842
     31        1          -0.000254196   -0.000109213    0.000053231
     32        1          -0.000031742    0.000145774    0.000168376
     33       17          -0.000275573    0.000354709   -0.000128044
     34        1           0.000597375   -0.000757945    0.000087398
     35        1          -0.000494761    0.000223512    0.000145931
     36        8          -0.010016798    0.005613891    0.002496830
     37        1          -0.000255269   -0.000155030   -0.000672445
     38        1           0.000045105   -0.000253565   -0.000030985
     39        1           0.000345845   -0.000865856    0.000224867
     40        1          -0.000185705    0.000145878   -0.000417298
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.033856370 RMS     0.006096391
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 15:07:29 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.035558799 RMS     0.003371036
 Search for a local minimum.
 Step number  11 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .33710D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  0  0  0 -1  0  0 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.98112.
 Iteration  1 RMS(Cart)=  0.01225956 RMS(Int)=  0.00006183
 Iteration  2 RMS(Cart)=  0.00008085 RMS(Int)=  0.00000029
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000029
 ITry= 1 IFail=0 DXMaxC= 5.73D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.90870   0.00317   0.01063   0.00000   0.01063   2.91933
    R2        2.85163   0.00182   0.00067   0.00000   0.00067   2.85230
    R3        2.80030  -0.00438  -0.01069   0.00000  -0.01069   2.78961
    R4        2.05229  -0.00012  -0.00044   0.00000  -0.00044   2.05185
    R5        2.88094  -0.00015  -0.00082   0.00000  -0.00082   2.88011
    R6        2.86998   0.00441   0.01357   0.00000   0.01357   2.88354
    R7        2.05722  -0.00041  -0.00178   0.00000  -0.00178   2.05544
    R8        2.05254  -0.00014  -0.00033   0.00000  -0.00033   2.05220
    R9        2.05057   0.00002   0.00024   0.00000   0.00024   2.05081
   R10        2.04788  -0.00020  -0.00041   0.00000  -0.00041   2.04747
   R11        2.05010   0.00090   0.00299   0.00000   0.00299   2.05309
   R12        2.05740  -0.00118  -0.00362   0.00000  -0.00362   2.05378
   R13        2.04969  -0.00008  -0.00019   0.00000  -0.00019   2.04950
   R14        2.34836  -0.03556  -0.04955   0.00000  -0.04955   2.29881
   R15        2.46232  -0.01143  -0.01164   0.00000  -0.01164   2.45068
   R16        3.81476  -0.00081  -0.00380   0.00000  -0.00380   3.81096
   R17        1.90390   0.00001  -0.00001   0.00000  -0.00001   1.90389
   R18        1.90616   0.00087   0.00183   0.00000   0.00183   1.90799
   R19        3.89593  -0.00291  -0.00161   0.00000  -0.00161   3.89432
   R20        3.87010   0.00270   0.00283   0.00000   0.00283   3.87293
   R21        3.85325  -0.00005  -0.00901   0.00000  -0.00901   3.84424
   R22        4.59780   0.00036   0.00638   0.00000   0.00638   4.60418
   R23        2.05554   0.00000   0.00003   0.00000   0.00003   2.05557
   R24        2.05114   0.00042   0.00118   0.00000   0.00118   2.05232
   R25        2.04686   0.00011   0.00034   0.00000   0.00034   2.04719
   R26        2.88191  -0.00011  -0.00121   0.00000  -0.00121   2.88070
   R27        2.05111  -0.00007  -0.00034   0.00000  -0.00034   2.05077
   R28        2.88533  -0.00112  -0.00231   0.00000  -0.00231   2.88301
   R29        2.92131  -0.00139  -0.00425   0.00000  -0.00425   2.91706
   R30        2.05372  -0.00004  -0.00018   0.00000  -0.00018   2.05354
   R31        2.05564  -0.00076  -0.00243   0.00000  -0.00243   2.05320
   R32        2.04915   0.00013   0.00040   0.00000   0.00040   2.04955
   R33        2.44162   0.01008   0.00968   0.00000   0.00968   2.45130
   R34        1.81644  -0.00006   0.00036   0.00000   0.00036   1.81680
   R35        2.78256   0.00311   0.00634   0.00000   0.00634   2.78890
   R36        2.85442  -0.00151  -0.00028   0.00000  -0.00028   2.85414
   R37        2.05183   0.00015   0.00069   0.00000   0.00069   2.05253
   R38        1.91078  -0.00094  -0.00186   0.00000  -0.00186   1.90892
   R39        1.90505  -0.00045  -0.00090   0.00000  -0.00090   1.90414
   R40        2.26008   0.03100   0.03727   0.00000   0.03727   2.29735
   R41        1.81623   0.00070   0.00067   0.00000   0.00067   1.81690
    A1        2.00311   0.00003  -0.00118   0.00000  -0.00118   2.00193
    A2        1.96332  -0.00027  -0.00193   0.00000  -0.00193   1.96139
    A3        1.89515   0.00018   0.00006   0.00000   0.00006   1.89522
    A4        1.87084   0.00042   0.00343   0.00000   0.00343   1.87427
    A5        1.83650  -0.00010   0.00162   0.00000   0.00162   1.83812
    A6        1.88790  -0.00026  -0.00189   0.00000  -0.00189   1.88601
    A7        1.97266  -0.00012  -0.00076   0.00000  -0.00076   1.97190
    A8        1.96339   0.00039  -0.00159   0.00000  -0.00159   1.96180
    A9        1.80794  -0.00001   0.00279   0.00000   0.00279   1.81073
   A10        1.95150  -0.00028  -0.00140   0.00000  -0.00140   1.95010
   A11        1.87307  -0.00026  -0.00366   0.00000  -0.00366   1.86941
   A12        1.88508   0.00030   0.00518   0.00000   0.00518   1.89027
   A13        1.94333  -0.00001  -0.00096   0.00000  -0.00096   1.94237
   A14        1.90821  -0.00037  -0.00216   0.00000  -0.00216   1.90605
   A15        1.95164   0.00023   0.00198   0.00000   0.00198   1.95362
   A16        1.88297   0.00012  -0.00005   0.00000  -0.00005   1.88292
   A17        1.89144  -0.00004   0.00043   0.00000   0.00043   1.89187
   A18        1.88407   0.00008   0.00076   0.00000   0.00076   1.88483
   A19        1.96500   0.00074   0.00215   0.00000   0.00215   1.96716
   A20        1.94166   0.00018  -0.00046   0.00000  -0.00046   1.94120
   A21        1.91169   0.00065   0.00397   0.00000   0.00397   1.91566
   A22        1.88602  -0.00053  -0.00230   0.00000  -0.00230   1.88372
   A23        1.87775  -0.00067  -0.00191   0.00000  -0.00191   1.87584
   A24        1.87863  -0.00047  -0.00175   0.00000  -0.00175   1.87688
   A25        2.13533   0.00487   0.00349   0.00000   0.00349   2.13882
   A26        2.01129   0.00112   0.00092   0.00000   0.00092   2.01220
   A27        2.13626  -0.00600  -0.00436   0.00000  -0.00436   2.13190
   A28        2.02158   0.00145   0.00482   0.00000   0.00482   2.02640
   A29        1.90879   0.00238   0.00101   0.00000   0.00101   1.90980
   A30        1.91845   0.00146   0.00479   0.00000   0.00479   1.92324
   A31        1.98086  -0.00644  -0.00956   0.00000  -0.00956   1.97130
   A32        1.85494  -0.00126  -0.00403   0.00000  -0.00403   1.85092
   A33        1.98468   0.00224  -0.00560   0.00000  -0.00560   1.97908
   A34        1.80890   0.00190   0.01469   0.00000   0.01469   1.82359
   A35        1.40596  -0.00029  -0.00168   0.00000  -0.00168   1.40428
   A36        2.85060   0.00020  -0.00681   0.00000  -0.00681   2.84379
   A37        1.59134  -0.00020  -0.00409   0.00000  -0.00409   1.58724
   A38        1.73894   0.00045   0.01333   0.00000   0.01333   1.75227
   A39        1.78204  -0.00002  -0.00114   0.00000  -0.00114   1.78090
   A40        2.73900  -0.00004   0.00005   0.00000   0.00005   2.73905
   A41        1.73625   0.00038   0.00966   0.00000   0.00966   1.74590
   A42        1.39682   0.00056   0.00421   0.00000   0.00421   1.40103
   A43        1.67845  -0.00057  -0.00638   0.00000  -0.00638   1.67208
   A44        1.80006  -0.00041  -0.00996   0.00000  -0.00996   1.79010
   A45        1.89120   0.00007   0.00046   0.00000   0.00046   1.89167
   A46        1.94144   0.00012   0.00084   0.00000   0.00084   1.94228
   A47        1.88224  -0.00004   0.00041   0.00000   0.00041   1.88266
   A48        1.95466  -0.00024  -0.00083   0.00000  -0.00083   1.95383
   A49        1.88527   0.00004  -0.00028   0.00000  -0.00028   1.88499
   A50        1.90681   0.00006  -0.00058   0.00000  -0.00058   1.90623
   A51        1.86841  -0.00036   0.00028   0.00000   0.00028   1.86869
   A52        1.88941   0.00031   0.00033   0.00000   0.00033   1.88974
   A53        1.81014   0.00011  -0.00039   0.00000  -0.00039   1.80975
   A54        1.94839   0.00024   0.00116   0.00000   0.00116   1.94955
   A55        1.96501   0.00116   0.00741   0.00000   0.00741   1.97241
   A56        1.97253  -0.00145  -0.00871   0.00000  -0.00871   1.96382
   A57        1.94266  -0.00022  -0.00136   0.00000  -0.00136   1.94130
   A58        1.96837  -0.00009   0.00015   0.00000   0.00015   1.96852
   A59        1.91451  -0.00008   0.00052   0.00000   0.00052   1.91504
   A60        1.88372   0.00017   0.00080   0.00000   0.00080   1.88452
   A61        1.87690   0.00021   0.00093   0.00000   0.00093   1.87783
   A62        1.87416   0.00002  -0.00099   0.00000  -0.00099   1.87317
   A63        1.92852   0.00050   0.00176   0.00000   0.00176   1.93028
   A64        1.96423   0.00001  -0.00114   0.00000  -0.00114   1.96309
   A65        2.01581  -0.00047  -0.00386   0.00000  -0.00386   2.01195
   A66        1.88873   0.00024   0.00541   0.00000   0.00541   1.89414
   A67        1.87210   0.00030   0.00069   0.00000   0.00069   1.87278
   A68        1.88027  -0.00012  -0.00013   0.00000  -0.00013   1.88014
   A69        1.83425   0.00004  -0.00077   0.00000  -0.00077   1.83347
   A70        1.97297   0.00502   0.00164   0.00000   0.00164   1.97461
   A71        1.80123  -0.00144  -0.00917   0.00000  -0.00917   1.79206
   A72        1.99338  -0.00161   0.00949   0.00000   0.00949   2.00287
   A73        1.92460  -0.00088  -0.00176   0.00000  -0.00176   1.92284
   A74        1.91062  -0.00208  -0.00050   0.00000  -0.00050   1.91012
   A75        1.85394   0.00080  -0.00071   0.00000  -0.00071   1.85322
   A76        2.01252  -0.00047   0.00047   0.00000   0.00047   2.01299
   A77        2.12740   0.00528   0.00494   0.00000   0.00494   2.13234
   A78        2.14273  -0.00480  -0.00538   0.00000  -0.00538   2.13735
   A79        2.01916  -0.00111  -0.00213   0.00000  -0.00213   2.01703
   A80        1.93154  -0.00023   0.00013   0.00000   0.00013   1.93167
    D1       -1.35511   0.00001  -0.00725   0.00000  -0.00725  -1.36237
    D2        0.87549  -0.00015  -0.01119   0.00000  -0.01119   0.86430
    D3        2.90669   0.00038  -0.00419   0.00000  -0.00419   2.90250
    D4        2.78287  -0.00036  -0.00940   0.00000  -0.00940   2.77347
    D5       -1.26970  -0.00051  -0.01334   0.00000  -0.01334  -1.28304
    D6        0.76149   0.00002  -0.00634   0.00000  -0.00634   0.75516
    D7        0.69396   0.00001  -0.00589   0.00000  -0.00589   0.68806
    D8        2.92456  -0.00014  -0.00983   0.00000  -0.00983   2.91474
    D9       -1.32742   0.00039  -0.00283   0.00000  -0.00283  -1.33025
   D10       -2.24590  -0.00027   0.00294   0.00000   0.00294  -2.24296
   D11        0.92178  -0.00003   0.00113   0.00000   0.00113   0.92291
   D12       -0.05178  -0.00028   0.00228   0.00000   0.00228  -0.04950
   D13        3.11590  -0.00003   0.00047   0.00000   0.00047   3.11637
   D14        1.95517  -0.00043   0.00243   0.00000   0.00243   1.95760
   D15       -1.16033  -0.00019   0.00062   0.00000   0.00062  -1.15971
   D16       -1.70428  -0.00023  -0.01843   0.00000  -0.01843  -1.72271
   D17        0.32593   0.00047  -0.01997   0.00000  -0.01997   0.30596
   D18        2.34240  -0.00013  -0.00434   0.00000  -0.00434   2.33806
   D19        2.36116  -0.00039  -0.01814   0.00000  -0.01814   2.34302
   D20       -1.89181   0.00031  -0.01967   0.00000  -0.01967  -1.91149
   D21        0.12466  -0.00029  -0.00405   0.00000  -0.00405   0.12061
   D22        0.38884  -0.00035  -0.02079   0.00000  -0.02079   0.36805
   D23        2.41905   0.00035  -0.02232   0.00000  -0.02232   2.39673
   D24       -1.84766  -0.00025  -0.00670   0.00000  -0.00670  -1.85436
   D25       -0.91720   0.00009  -0.00370   0.00000  -0.00370  -0.92090
   D26       -2.99613   0.00019  -0.00166   0.00000  -0.00166  -2.99779
   D27        1.20157   0.00019  -0.00243   0.00000  -0.00243   1.19914
   D28        3.12918  -0.00010   0.00031   0.00000   0.00031   3.12949
   D29        1.05025   0.00000   0.00235   0.00000   0.00235   1.05260
   D30       -1.03523   0.00000   0.00158   0.00000   0.00158  -1.03365
   D31        1.06502  -0.00014  -0.00293   0.00000  -0.00293   1.06209
   D32       -1.01391  -0.00005  -0.00089   0.00000  -0.00089  -1.01480
   D33       -3.09939  -0.00005  -0.00166   0.00000  -0.00166  -3.10106
   D34        0.90310   0.00012   0.00064   0.00000   0.00064   0.90374
   D35       -1.21693   0.00015   0.00243   0.00000   0.00243  -1.21450
   D36        2.99151   0.00020   0.00235   0.00000   0.00235   2.99385
   D37       -3.13836   0.00004  -0.00290   0.00000  -0.00290  -3.14126
   D38        1.02480   0.00007  -0.00112   0.00000  -0.00112   1.02368
   D39       -1.04995   0.00013  -0.00120   0.00000  -0.00120  -1.05115
   D40       -1.08137  -0.00025  -0.00496   0.00000  -0.00496  -1.08633
   D41        3.08179  -0.00022  -0.00317   0.00000  -0.00317   3.07861
   D42        1.00704  -0.00017  -0.00326   0.00000  -0.00326   1.00378
   D43       -0.05075   0.00005  -0.00038   0.00000  -0.00038  -0.05113
   D44        3.06290  -0.00010   0.00164   0.00000   0.00164   3.06454
   D45        3.11152   0.00009   0.00724   0.00000   0.00724   3.11876
   D46       -0.00397   0.00015   0.00531   0.00000   0.00531   0.00134
   D47        0.09602   0.00016  -0.00125   0.00000  -0.00125   0.09478
   D48       -1.66133   0.00110   0.01124   0.00000   0.01124  -1.65009
   D49       -2.66774   0.00002  -0.00360   0.00000  -0.00360  -2.67134
   D50        1.80840   0.00044   0.00649   0.00000   0.00649   1.81489
   D51       -0.12225   0.00055   0.00386   0.00000   0.00386  -0.11839
   D52        2.72685   0.00070  -0.00361   0.00000  -0.00361   2.72324
   D53        1.10432  -0.00070  -0.01178   0.00000  -0.01178   1.09254
   D54       -1.83778   0.00019  -0.00817   0.00000  -0.00817  -1.84594
   D55       -2.31899   0.00086   0.01521   0.00000   0.01521  -2.30378
   D56        0.53012   0.00100   0.00774   0.00000   0.00774   0.53785
   D57       -1.09242  -0.00039  -0.00043   0.00000  -0.00043  -1.09285
   D58        2.24867   0.00050   0.00318   0.00000   0.00318   2.25185
   D59        1.95809   0.00016   0.01391   0.00000   0.01392   1.97200
   D60       -1.47599   0.00031   0.00644   0.00000   0.00644  -1.46955
   D61       -3.09853  -0.00109  -0.00173   0.00000  -0.00173  -3.10025
   D62        0.24256  -0.00020   0.00189   0.00000   0.00189   0.24445
   D63       -0.85724  -0.00030  -0.01004   0.00000  -0.01004  -0.86729
   D64       -2.93614  -0.00090  -0.00313   0.00000  -0.00313  -2.93927
   D65        1.34266  -0.00023  -0.00110   0.00000  -0.00110   1.34156
   D66       -2.55952   0.00065   0.00395   0.00000   0.00395  -2.55558
   D67        1.64477   0.00006   0.01086   0.00000   0.01086   1.65563
   D68       -0.35962   0.00073   0.01289   0.00000   0.01289  -0.34673
   D69        0.17352   0.00068   0.00452   0.00000   0.00452   0.17803
   D70       -1.90538   0.00009   0.01143   0.00000   0.01143  -1.89395
   D71        2.37342   0.00076   0.01346   0.00000   0.01345   2.38688
   D72        1.95906   0.00040  -0.00434   0.00000  -0.00434   1.95472
   D73       -0.11984  -0.00020   0.00258   0.00000   0.00258  -0.11726
   D74       -2.12422   0.00047   0.00460   0.00000   0.00460  -2.11962
   D75        2.76697   0.00011  -0.01062   0.00000  -0.01062   2.75635
   D76        1.57588   0.00136   0.00434   0.00000   0.00434   1.58023
   D77       -0.12594   0.00009  -0.00262   0.00000  -0.00262  -0.12856
   D78       -1.76781   0.00050   0.00150   0.00000   0.00150  -1.76630
   D79       -1.06997  -0.00008   0.00049   0.00000   0.00049  -1.06948
   D80       -3.13475  -0.00038  -0.00074   0.00000  -0.00074  -3.13549
   D81        0.90816   0.00043   0.00401   0.00000   0.00401   0.91217
   D82        3.09396  -0.00008  -0.00011   0.00000  -0.00011   3.09385
   D83        1.02918  -0.00038  -0.00134   0.00000  -0.00134   1.02784
   D84       -1.21110   0.00043   0.00341   0.00000   0.00341  -1.20769
   D85        1.00600  -0.00002   0.00114   0.00000   0.00114   1.00715
   D86       -1.05878  -0.00032  -0.00009   0.00000  -0.00009  -1.05886
   D87        2.98413   0.00050   0.00466   0.00000   0.00466   2.98879
   D88       -3.08158  -0.00017  -0.00256   0.00000  -0.00256  -3.08414
   D89        1.08144  -0.00017  -0.00271   0.00000  -0.00271   1.07872
   D90       -1.00655  -0.00008  -0.00192   0.00000  -0.00192  -1.00846
   D91       -1.02940  -0.00027  -0.00133   0.00000  -0.00133  -1.03074
   D92        3.13361  -0.00027  -0.00149   0.00000  -0.00149   3.13212
   D93        1.04563  -0.00019  -0.00069   0.00000  -0.00069   1.04494
   D94        1.20687   0.00032   0.00251   0.00000   0.00251   1.20937
   D95       -0.91331   0.00031   0.00235   0.00000   0.00235  -0.91095
   D96       -3.00129   0.00040   0.00315   0.00000   0.00315  -2.99814
   D97       -0.76556   0.00015  -0.00046   0.00000  -0.00046  -0.76602
   D98       -2.92344   0.00010   0.00269   0.00000   0.00269  -2.92075
   D99        1.31017   0.00017   0.00224   0.00000   0.00224   1.31241
   D100      -2.77910  -0.00004  -0.00405   0.00000  -0.00405  -2.78315
   D101       1.34620  -0.00008  -0.00090   0.00000  -0.00090   1.34530
   D102      -0.70337  -0.00001  -0.00134   0.00000  -0.00134  -0.70472
   D103       1.27649  -0.00013  -0.00453   0.00000  -0.00453   1.27196
   D104      -0.88139  -0.00018  -0.00138   0.00000  -0.00138  -0.88277
   D105      -2.93096  -0.00011  -0.00183   0.00000  -0.00183  -2.93279
   D106      -3.10873  -0.00006   0.00172   0.00000   0.00172  -3.10701
   D107      -0.00141   0.00014   0.00270   0.00000   0.00270   0.00128
   D108      -2.42379  -0.00008   0.00090   0.00000   0.00090  -2.42289
   D109      -0.41768   0.00060  -0.01062   0.00000  -0.01062  -0.42830
   D110       1.61591  -0.00017  -0.01280   0.00000  -0.01280   1.60312
   D111      -0.18800  -0.00045  -0.00440   0.00000  -0.00440  -0.19240
   D112       1.81811   0.00023  -0.01592   0.00000  -0.01592   1.80219
   D113      -2.43148  -0.00053  -0.01810   0.00000  -0.01810  -2.44958
   D114       1.77873  -0.00032  -0.00503   0.00000  -0.00503   1.77370
   D115      -2.49835   0.00037  -0.01655   0.00000  -0.01655  -2.51490
   D116      -0.46475  -0.00040  -0.01872   0.00000  -0.01872  -0.48347
   D117      -0.87546  -0.00004  -0.00045   0.00000  -0.00045  -0.87592
   D118       2.30074  -0.00046  -0.00166   0.00000  -0.00166   2.29908
   D119      -3.08100   0.00003   0.00333   0.00000   0.00333  -3.07767
   D120       0.09520  -0.00038   0.00212   0.00000   0.00212   0.09733
   D121       1.20439   0.00002   0.00354   0.00000   0.00354   1.20792
   D122      -1.90259  -0.00040   0.00233   0.00000   0.00233  -1.90026
   D123      -3.05467  -0.00015  -0.00023   0.00000  -0.00023  -3.05491
   D124       0.05006   0.00017   0.00095   0.00000   0.00095   0.05101
         Item               Value     Threshold  Converged?
 Maximum Force            0.035559     0.000450     NO 
 RMS     Force            0.003371     0.000300     NO 
 Maximum Displacement     0.057261     0.001800     NO 
 RMS     Displacement     0.012257     0.001200     NO 
 Predicted change in Energy=-2.385694D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 15:07:30 2021, MaxMem=  4294967296 cpu:         8.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.803427   -0.400347    0.889489
      2          6           0        4.080506    0.468909    0.891200
      3          6           0        5.356491   -0.348507    1.054139
      4          1           0        5.301038   -0.996948    1.923507
      5          1           0        6.196348    0.324533    1.193426
      6          1           0        5.558973   -0.960620    0.183374
      7          6           0        4.154270    1.396445   -0.318188
      8          1           0        3.252095    1.987459   -0.449150
      9          1           0        4.323048    0.836131   -1.234004
     10          1           0        4.982007    2.087276   -0.200485
     11          6           0        2.529073   -1.115715   -0.410965
     12          8           0        1.454774   -1.053266   -0.978234
     13          7           0        1.594715    0.375908    1.229492
     14          1           0        1.371355    0.239143    2.202349
     15          1           0        1.772695    1.363731    1.120142
     16         29           0        0.012676   -0.005821   -0.034736
     17          1           0       -3.990525    1.155574    1.708305
     18          1           0       -5.237735   -0.959136    1.981345
     19          1           0       -5.538571   -1.014144    0.248806
     20          6           0       -5.335573   -0.354962    1.084193
     21          6           0       -4.091377    0.494269    0.850559
     22          1           0       -4.383832    0.740173   -1.285560
     23          6           0       -4.222173    1.353580   -0.403239
     24          1           0       -3.347970    1.973645   -0.581530
     25          8           0       -3.493428   -1.867850   -0.796641
     26          6           0       -2.786179   -0.329709    0.869035
     27          1           0       -6.193720    0.296630    1.213497
     28          7           0       -1.596235    0.503987    1.127938
     29          6           0       -2.510694   -1.129539   -0.382172
     30          8           0       -1.432350   -1.112525   -0.943260
     31          1           0       -3.235120   -2.368580   -1.575651
     32          1           0       -5.074281    2.017304   -0.304836
     33         17           0        0.020980    2.041693   -1.355263
     34          1           0        3.975847    1.080271    1.784705
     35          1           0        2.918429   -1.185863    1.630223
     36          8           0        3.511478   -1.827068   -0.869941
     37          1           0        3.259045   -2.267901   -1.686246
     38          1           0       -2.853872   -1.065619    1.665010
     39          1           0       -1.774130    1.459731    0.853478
     40          1           0       -1.411150    0.526004    2.118178
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544844   0.000000
     3  C    2.558893   1.524091   0.000000
     4  H    2.768246   2.168891   1.085980   0.000000
     5  H    3.482779   2.142189   1.085239   1.755253   0.000000
     6  H    2.899231   2.174956   1.083473   1.759521   1.754443
     7  C    2.551808   1.525905   2.524574   3.473990   2.757546
     8  H    2.773964   2.188332   3.484981   4.328319   3.759256
     9  H    2.889178   2.170293   2.776142   3.779751   3.108601
    10  H    3.481742   2.150254   2.765385   3.758398   2.554383
    11  C    1.509371   2.571694   3.275581   3.625969   4.254092
    12  O    2.394485   3.564586   4.455403   4.818404   5.394160
    13  N    1.476197   2.510428   3.834903   4.012881   4.602061
    14  H    2.045330   3.018510   4.188678   4.128932   4.930089
    15  H    2.056108   2.485783   3.972368   4.320579   4.544669
    16  Cu   2.966165   4.198806   5.464379   5.725716   6.313107
    17  H    7.017773   8.141297   9.489832   9.540063  10.233676
    18  H    8.134167   9.489855  10.652239  10.538999  11.532861
    19  H    8.389049   9.753910  10.945045  10.968228  11.848742
    20  C    8.141454   9.454023  10.692108  10.688970  11.552439
    21  C    6.952710   8.172024   9.487567   9.570392  10.294837
    22  H    7.595282   8.743963  10.076373  10.349512  10.874665
    23  C    7.355709   8.449420   9.837268  10.081184  10.590272
    24  H    6.755695   7.721103   9.156169   9.481823   9.847032
    25  O    6.681839   8.103933   9.168143   9.246637  10.132061
    26  C    5.590089   6.913005   8.144795   8.182920   9.012161
    27  H    9.029917  10.280723  11.569311  11.589085  12.390116
    28  N    4.497966   5.681784   7.005183   7.103387   7.794924
    29  C    5.512597   6.900757   8.035272   8.145974   8.967131
    30  O    4.669900   6.021442   7.117702   7.319168   8.051559
    31  H    6.812848   8.225271   9.209357   9.326921  10.191822
    32  H    8.326448   9.361526  10.781692  11.031703  11.495101
    33  Cl   4.329490   4.898980   6.323444   6.918286   6.897799
    34  H    2.090027   1.087690   2.116911   2.467840   2.418962
    35  H    1.085793   2.152869   2.641435   2.408013   3.635497
    36  O    2.373281   2.949054   3.048327   3.419792   4.011907
    37  H    3.213994   3.848137   3.948805   4.337669   4.862199
    38  H    5.748830   7.144170   8.264228   8.159295   9.168501
    39  H    4.941175   5.938006   7.359058   7.565595   8.058087
    40  H    4.486698   5.627347   6.906368   6.885546   7.666146
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.789358   0.000000
     8  H    3.796438   1.086447   0.000000
     9  H    2.600920   1.086811   1.757411   0.000000
    10  H    3.125685   1.084551   1.750541   1.751500   0.000000
    11  C    3.091535   2.993463   3.186519   2.775868   4.039844
    12  O    4.266423   3.704595   3.571596   3.444159   4.786363
    13  N    4.312309   3.160400   2.856893   3.704648   4.055535
    14  H    4.801232   3.929003   3.691102   4.569180   4.714448
    15  H    4.540489   2.782402   2.245069   3.510651   3.545033
    16  Cu   5.632107   4.381722   3.826060   4.552629   5.394699
    17  H    9.899324   8.396569   7.602775   8.824666   9.220515
    18  H   10.945392   9.952204   9.309508  10.245489  10.885042
    19  H   11.097866  10.004178   9.315179  10.142671  10.977396
    20  C   10.948490   9.751472   9.032503  10.004084  10.680233
    21  C    9.782183   8.376788   7.605619   8.675530   9.271929
    22  H   10.193617   8.617753   7.782203   8.707561   9.524233
    23  C   10.068289   8.376984   7.501239   8.601089   9.235602
    24  H    9.408965   7.529018   6.601407   7.782299   8.339462
    25  O    9.150380   8.328974   7.777289   8.282517   9.371842
    26  C    8.397007   7.249754   6.600577   7.504869   8.205510
    27  H   11.864553  10.518390   9.738927  10.811278  11.406254
    28  N    7.364392   5.996337   5.309820   6.381771   6.895272
    29  C    8.091224   7.127863   6.552091   7.161670   8.156071
    30  O    7.083147   6.155970   5.638978   6.083289   7.206554
    31  H    9.078138   8.388069   7.894810   8.216617   9.448117
    32  H   11.053166   9.249421   8.327680   9.516739  10.057073
    33  Cl   6.484648   4.309983   3.356201   4.469438   5.093857
    34  H    3.039044   2.134001   2.517323   3.048403   2.442826
    35  H    3.019367   3.462935   3.808555   3.776931   4.280570
    36  O    2.460171   3.332964   3.846421   2.807813   4.234703
    37  H    3.239465   4.012536   4.431540   3.312347   4.913619
    38  H    8.542964   7.688230   7.146592   7.970515   8.649961
    39  H    7.751228   6.043403   5.219029   6.474723   6.866589
    40  H    7.384859   6.137381   5.520225   6.649387   6.977552
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216476   0.000000
    13  N    2.406047   2.633662   0.000000
    14  H    3.163125   3.434150   1.007495   0.000000
    15  H    3.010656   3.216540   1.009667   1.611503   0.000000
    16  Cu   2.775908   2.016675   2.060785   2.628795   2.511390
    17  H    7.221857   6.461250   5.659687   5.462022   5.796893
    18  H    8.128406   7.318310   7.002143   6.720475   7.435288
    19  H    8.095214   7.100284   7.333332   7.289316   7.737449
    20  C    8.041573   7.130922   6.970235   6.825402   7.313184
    21  C    6.929203   6.041452   5.699934   5.633282   5.934305
    22  H    7.210928   6.115569   6.496245   6.748238   6.639205
    23  C    7.188657   6.192839   6.120281   6.270456   6.185405
    24  H    6.641752   5.690863   5.501154   5.747217   5.430367
    25  O    6.081527   5.018090   5.918518   6.090933   6.469097
    26  C    5.523414   4.682053   4.451972   4.402999   4.869715
    27  H    8.984470   8.070029   7.788855   7.629645   8.038108
    28  N    4.691463   4.021151   3.195134   3.167190   3.476910
    29  C    5.039869   4.010742   4.660281   4.860385   5.178877
    30  O    3.997026   2.887944   4.012406   4.425225   4.545523
    31  H    6.012660   4.907348   6.223210   6.503315   6.802621
    32  H    8.224237   7.246408   7.037319   7.141012   7.024158
    33  Cl   4.141432   3.431718   3.454336   4.210618   3.107374
    34  H    3.425855   4.305999   2.544441   2.768628   2.318593
    35  H    2.079174   2.993980   2.086128   2.179772   2.841358
    36  O    1.296843   2.200120   3.596484   4.276484   4.143066
    37  H    1.867279   2.287359   4.273317   4.996980   4.824293
    38  H    5.769599   5.054832   4.696552   4.454625   5.253926
    39  H    5.171972   4.482872   3.558817   3.633643   3.558130
    40  H    4.961569   4.505040   3.138076   2.798519   3.440165
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.518037   0.000000
    18  H    5.704403   2.470239   0.000000
    19  H    5.649200   3.038793   1.759323   0.000000
    20  C    5.475187   2.116693   1.086039   1.083328   0.000000
    21  C    4.228131   1.087761   2.169147   2.175267   1.524402
    22  H    4.631452   3.048028   3.780141   2.601025   2.778643
    23  C    4.462926   2.133422   3.473653   2.786429   2.524129
    24  H    3.938427   2.515047   4.329058   3.796719   3.485342
    25  O    4.042328   3.957645   3.403759   2.450384   3.036423
    26  C    2.958935   2.088275   2.764696   2.903239   2.558582
    27  H    6.337895   2.415923   1.755120   1.754417   1.085223
    28  N    2.049466   2.548337   4.016162   4.315045   3.836972
    29  C    2.784035   3.432454   3.612755   3.095074   3.275688
    30  O    2.034284   4.326585   4.801854   4.276885   4.463139
    31  H    4.301770   4.875928   4.318475   3.235588   3.942249
    32  H    5.481161   2.443326   3.756665   3.116370   2.761398
    33  Cl   2.436426   5.124728   6.913177   6.543683   6.355121
    34  H    4.494073   7.967095   9.438641   9.862541   9.447389
    35  H    3.550773   7.295346   8.166867   8.570802   8.313669
    36  O    4.031888   8.474879   9.242937   9.155099   9.179109
    37  H    4.287587   8.706287   9.346623   9.094744   9.230499
    38  H    3.497057   2.495507   2.407117   3.035768   2.645982
    39  H    2.475771   2.394922   4.372592   4.544965   4.003775
    40  H    2.635367   2.686546   4.106959   4.785625   4.152869
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170024   0.000000
    23  C    1.525625   1.086688   0.000000
    24  H    2.189083   1.757874   1.086508   0.000000
    25  O    2.941160   2.798864   3.326175   3.850262   0.000000
    26  C    1.543640   2.887806   2.552298   2.779423   2.374985
    27  H    2.142575   3.117324   2.760068   3.759361   4.002150
    28  N    2.510532   3.694787   3.156242   2.854952   3.595686
    29  C    2.579717   2.796529   3.015872   3.220330   1.297171
    30  O    3.587478   3.501557   3.762500   3.650329   2.200012
    31  H    3.849101   3.326866   4.025332   4.456000   0.961411
    32  H    2.149575   1.752028   1.084575   1.748890   4.223196
    33  Cl   4.916468   4.593602   4.402749   3.457328   5.286553
    34  H    8.142244   8.912150   8.489366   7.748257   8.434740
    35  H    7.250387   8.095333   7.846779   7.358132   6.889607
    36  O    8.133396   8.312604   8.375183   7.847333   7.005408
    37  H    8.251889   8.223297   8.410104   7.928667   6.822560
    38  H    2.151279   3.782528   3.464451   3.811587   2.666895
    39  H    2.510331   3.450187   2.753819   2.190965   4.092881
    40  H    2.965043   4.524172   3.865783   3.624274   4.308432
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481708   0.000000
    28  N    1.475821   4.602954   0.000000
    29  C    1.510344   4.259670   2.405218   0.000000
    30  O    2.393756   5.413683   2.632457   1.215704   0.000000
    31  H    3.214815   4.861688   4.271648   1.866657   2.286388
    32  H    3.481646   2.553271   4.054599   4.059628   4.844283
    33  Cl   4.295485   6.947393   3.338595   4.172889   3.497286
    34  H    6.967890  10.215697   5.640172   7.187061   6.441952
    35  H    5.818501   9.241358   4.846656   5.790362   5.055440
    36  O    6.702731  10.150944   5.959368   6.082025   4.995737
    37  H    6.843301  10.214699   6.259132   6.023817   4.888364
    38  H    1.086150   3.635130   2.081768   2.076730   2.970857
    39  H    2.055865   4.584233   1.010159   2.962040   3.156198
    40  H    2.045313   4.872784   1.007629   3.193990   3.472410
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.922750   0.000000
    33  Cl   5.486462   5.202469   0.000000
    34  H    8.670906   9.335365   5.140497   0.000000
    35  H    7.038651   8.825426   5.265497   2.505466   0.000000
    36  O    6.804987   9.424107   5.233204   3.964266   2.648334
    37  H    6.495886   9.471832   5.400668   4.875609   3.505109
    38  H    3.513537   4.279593   5.200213   7.159905   5.773659
    39  H    4.763520   3.541691   2.905106   5.837243   5.442666
    40  H    5.034864   4.638265   4.051310   5.425694   4.681223
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961462   0.000000
    38  H    6.893727   7.074189   0.000000
    39  H    6.458395   6.758571   2.863882   0.000000
    40  H    6.220778   6.640050   2.195466   1.613403   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.28D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.800048   -0.381650    0.886756
      2          6           0        4.076530    0.488403    0.874829
      3          6           0        5.353224   -0.325728    1.048311
      4          1           0        5.299004   -0.961667    1.926943
      5          1           0        6.192744    0.349808    1.177161
      6          1           0        5.555340   -0.950134    0.186233
      7          6           0        4.148561    1.398544   -0.347809
      8          1           0        3.245861    1.987008   -0.486411
      9          1           0        4.316897    0.825262   -1.255646
     10          1           0        4.975929    2.091551   -0.240785
     11          6           0        2.525012   -1.115787   -0.403051
     12          8           0        1.450158   -1.062208   -0.970175
     13          7           0        1.591111    0.398586    1.216691
     14          1           0        1.368724    0.275642    2.191614
     15          1           0        1.768311    1.384859    1.093019
     16         29           0        0.008192   -0.002309   -0.040484
     17          1           0       -3.994230    1.181268    1.689376
     18          1           0       -5.239736   -0.930149    1.993865
     19          1           0       -5.542100   -1.010212    0.262569
     20          6           0       -5.338801   -0.338975    1.088227
     21          6           0       -4.095402    0.507657    0.841297
     22          1           0       -4.389958    0.722691   -1.297861
     23          6           0       -4.227923    1.348803   -0.424580
     24          1           0       -3.354309    1.966837   -0.612546
     25          8           0       -3.497316   -1.877446   -0.772392
     26          6           0       -2.789620   -0.315089    0.870399
     27          1           0       -6.197279    0.313825    1.208955
     28          7           0       -1.600017    0.523039    1.116228
     29          6           0       -2.514717   -1.132601   -0.369456
     30          8           0       -1.436892   -1.122911   -0.931715
     31          1           0       -3.239368   -2.389127   -1.544374
     32          1           0       -5.080399    2.013295   -0.334929
     33         17           0        0.013892    2.026054   -1.390256
     34          1           0        3.972258    1.112451    1.759567
     35          1           0        2.916262   -1.156380    1.638577
     36          8           0        3.507491   -1.832987   -0.852672
     37          1           0        3.254623   -2.285657   -1.662337
     38          1           0       -2.856087   -1.039549    1.676911
     39          1           0       -1.778819    1.474627    0.828247
     40          1           0       -1.414053    0.559385    2.105881
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7259133      0.1666082      0.1583179
 Leave Link  202 at Thu Jul 22 15:07:30 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2156.2835394023 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2761
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.20D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     187
 GePol: Fraction of low-weight points (<1% of avg)   =       6.77%
 GePol: Cavity surface area                          =    367.198 Ang**2
 GePol: Cavity volume                                =    401.320 Ang**3
 Leave Link  301 at Thu Jul 22 15:07:30 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.93D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   585   585   585   585   585 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 22 15:07:31 2021, MaxMem=  4294967296 cpu:        14.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 15:07:31 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000059    0.000004   -0.000001 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995   -0.003121   -0.000210    0.000068 Ang=  -0.36 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.89D-02
 Max alpha theta=  0.560 degrees.
 Max  beta theta=  0.801 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Thu Jul 22 15:07:33 2021, MaxMem=  4294967296 cpu:        38.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22869363.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.55D-15 for   1208.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.08D-15 for   2400   1012.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.99D-15 for    484.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.97D-10 for   2410   2400.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.77D-15 for    484.
 Iteration    2 A*A^-1 deviation from orthogonality  is 9.03D-15 for   1961    670.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    127.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.09D-16 for   2733    164.
 E= -2905.10134432902    
 DIIS: error= 6.51D-07 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10134432902     IErMin= 1 ErrMin= 6.51D-07
 ErrMax= 6.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 2.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   102.570 Goal=   None    Shift=    0.000
 Gap=   323.247 Goal=   None    Shift=    0.000
 RMSDP=3.76D-07 MaxDP=8.86D-05              OVMax= 3.05D-06

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.17D-07    CP:  1.00D+00
 E= -2905.10134432941     Delta-E=       -0.000000000396 Rises=F Damp=F
 DIIS: error= 3.27D-07 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10134432941     IErMin= 2 ErrMin= 3.27D-07
 ErrMax= 3.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-10 BMatP= 2.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D+00 0.820D+00
 Coeff:      0.180D+00 0.820D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.30D-08 MaxDP=3.81D-06 DE=-3.96D-10 OVMax= 2.46D-06

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.73D-08    CP:  1.00D+00  1.06D+00
 E= -2905.10134432944     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 3.45D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10134432944     IErMin= 2 ErrMin= 3.27D-07
 ErrMax= 3.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 3.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-01 0.480D+00 0.538D+00
 Coeff:     -0.182D-01 0.480D+00 0.538D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.37D-08 MaxDP=2.83D-06 DE=-3.09D-11 OVMax= 1.26D-06

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.46D-08    CP:  1.00D+00  1.07D+00  5.93D-01
 E= -2905.10134432958     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 3.77D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10134432958     IErMin= 4 ErrMin= 3.77D-08
 ErrMax= 3.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-12 BMatP= 2.64D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-01 0.191D+00 0.241D+00 0.580D+00
 Coeff:     -0.115D-01 0.191D+00 0.241D+00 0.580D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.18D-09 MaxDP=8.93D-07 DE=-1.36D-10 OVMax= 1.81D-07

 Error on total polarization charges =  0.01634
 SCF Done:  E(UBHandHLYP) =  -2905.10134433     A.U. after    4 cycles
            NFock=  4  Conv=0.52D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900695024119D+03 PE=-1.118706627352D+04 EE= 3.224986365666D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 22 15:09:37 2021, MaxMem=  4294967296 cpu:      1945.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.89809377D+02


 **** Warning!!: The largest beta MO coefficient is  0.89416475D+02

 Leave Link  801 at Thu Jul 22 15:09:37 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 22 15:09:39 2021, MaxMem=  4294967296 cpu:        26.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 15:09:39 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 15:24:23 2021, MaxMem=  4294967296 cpu:     14067.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.07D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.28D+01 6.06D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.22D-01 8.02D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.14D-03 3.98D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.85D-05 6.35D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.76D-07 5.67D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.01D-09 4.23D-06.
     34 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.90D-11 5.56D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.60D-13 3.35D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 5.60D-15 4.08D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.30D-16 1.81D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 7.28D-15 5.32D-09.
      3 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 1.00D-15 1.86D-09.
      3 vectors produced by pass 13 Test12= 8.78D-14 1.00D-09 XBig12= 2.76D-15 3.67D-09.
      1 vectors produced by pass 14 Test12= 8.78D-14 1.00D-09 XBig12= 7.48D-16 1.68D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   878 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 16:57:37 2021, MaxMem=  4294967296 cpu:     89403.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     271
 Leave Link  701 at Thu Jul 22 16:57:56 2021, MaxMem=  4294967296 cpu:       297.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 16:57:56 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 17:07:49 2021, MaxMem=  4294967296 cpu:      9471.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.58900367D-03-3.15914372D+00 4.16925906D+00
 Polarizability= 2.46892548D+02-2.49214352D-01 2.03485434D+02
                -3.01252108D-01 1.21618542D+00 2.00530826D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000013429    0.000133528   -0.000036219
      2        6          -0.000003529   -0.000049935   -0.000139283
      3        6           0.000027527   -0.000019526   -0.000047971
      4        1           0.000012242   -0.000017109   -0.000016988
      5        1           0.000000925   -0.000011199   -0.000001958
      6        1          -0.000008442   -0.000002068    0.000003196
      7        6          -0.000029749    0.000053853    0.000098119
      8        1           0.000095883    0.000045669    0.000048368
      9        1           0.000004076   -0.000038769    0.000009428
     10        1          -0.000027435    0.000019946    0.000042916
     11        6           0.000026365    0.000088246   -0.000177679
     12        8           0.000146985   -0.000242687    0.000018361
     13        7          -0.000182421   -0.000158390    0.000079346
     14        1           0.000005695    0.000081212    0.000021142
     15        1           0.000015918   -0.000042787   -0.000068877
     16       29          -0.000018273   -0.000162973    0.000130082
     17        1          -0.000012743    0.000012722   -0.000006816
     18        1          -0.000007025   -0.000001841   -0.000015200
     19        1           0.000003013    0.000005226   -0.000004952
     20        6          -0.000010231    0.000003284    0.000023826
     21        6           0.000046813    0.000019380    0.000045471
     22        1          -0.000010123    0.000020047   -0.000004348
     23        6          -0.000042215   -0.000036065   -0.000007212
     24        1           0.000032275    0.000024724    0.000009261
     25        8          -0.000084099   -0.000022746   -0.000027262
     26        6           0.000057130   -0.000031469   -0.000079980
     27        1           0.000000713    0.000004215    0.000005442
     28        7          -0.000136769    0.000261439   -0.000225808
     29        6          -0.000040499   -0.000065477    0.000191347
     30        8           0.000196713    0.000166156   -0.000095165
     31        1          -0.000010745    0.000019474   -0.000007943
     32        1           0.000005926    0.000010282    0.000002812
     33       17          -0.000025069    0.000049946   -0.000002029
     34        1           0.000039912   -0.000032403    0.000074152
     35        1           0.000077204    0.000079986    0.000081223
     36        8          -0.000169524    0.000014979    0.000041248
     37        1          -0.000016742    0.000016242   -0.000007033
     38        1          -0.000000695   -0.000038458   -0.000046522
     39        1           0.000022580    0.000038684    0.000080286
     40        1           0.000005005   -0.000195339    0.000013221
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000261439 RMS     0.000077436
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 17:07:49 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000183268 RMS     0.000045932
 Search for a local minimum.
 Step number  12 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .45932D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0 -1  0  0  0 -1  0  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00077   0.00089   0.00126   0.00213   0.00219
     Eigenvalues ---    0.00237   0.00257   0.00291   0.00311   0.00334
     Eigenvalues ---    0.00686   0.00821   0.00910   0.01207   0.01292
     Eigenvalues ---    0.01629   0.01730   0.01970   0.02019   0.02665
     Eigenvalues ---    0.02999   0.03163   0.03487   0.03558   0.03843
     Eigenvalues ---    0.03900   0.04101   0.04270   0.04480   0.04588
     Eigenvalues ---    0.04603   0.04716   0.04727   0.04775   0.04795
     Eigenvalues ---    0.04853   0.04860   0.04897   0.04908   0.04983
     Eigenvalues ---    0.05031   0.05058   0.05087   0.05209   0.05457
     Eigenvalues ---    0.05686   0.05810   0.05866   0.06343   0.07947
     Eigenvalues ---    0.08197   0.09278   0.09498   0.12665   0.12695
     Eigenvalues ---    0.12880   0.13028   0.13166   0.13724   0.13906
     Eigenvalues ---    0.14349   0.14575   0.15213   0.15285   0.15743
     Eigenvalues ---    0.15872   0.16145   0.16185   0.17679   0.17770
     Eigenvalues ---    0.18781   0.19367   0.19461   0.19531   0.21271
     Eigenvalues ---    0.21415   0.23840   0.24734   0.27470   0.27692
     Eigenvalues ---    0.30504   0.30603   0.31416   0.31663   0.31962
     Eigenvalues ---    0.32227   0.34089   0.34352   0.34984   0.35014
     Eigenvalues ---    0.35026   0.35060   0.35192   0.35196   0.35320
     Eigenvalues ---    0.35325   0.35554   0.35652   0.36070   0.36143
     Eigenvalues ---    0.36197   0.36232   0.36925   0.37150   0.46751
     Eigenvalues ---    0.46969   0.47791   0.47819   0.49871   0.50337
     Eigenvalues ---    0.54970   0.55012   0.80641   0.81521
 RFO step:  Lambda=-3.38151717D-05 EMin= 7.72289750D-04
 Quintic linear search produced a step of  0.00099.
 Maximum step size (   0.050) exceeded in Quadratic search.
    -- Step size scaled by   0.918
 Iteration  1 RMS(Cart)=  0.02181966 RMS(Int)=  0.00022350
 Iteration  2 RMS(Cart)=  0.00033979 RMS(Int)=  0.00006760
 Iteration  3 RMS(Cart)=  0.00000028 RMS(Int)=  0.00006760
 ITry= 1 IFail=0 DXMaxC= 8.89D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91933   0.00008   0.00000  -0.00016  -0.00016   2.91918
    R2        2.85230   0.00011   0.00000   0.00055   0.00076   2.85305
    R3        2.78961   0.00009   0.00000   0.00048   0.00055   2.79016
    R4        2.05185   0.00000   0.00000   0.00006   0.00006   2.05191
    R5        2.88011   0.00003   0.00000   0.00039   0.00039   2.88050
    R6        2.88354  -0.00008   0.00000  -0.00037  -0.00037   2.88317
    R7        2.05544   0.00004   0.00000   0.00020   0.00020   2.05564
    R8        2.05220  -0.00001   0.00000  -0.00003  -0.00003   2.05217
    R9        2.05081   0.00000   0.00000  -0.00002  -0.00002   2.05079
   R10        2.04747  -0.00001   0.00000  -0.00013  -0.00013   2.04733
   R11        2.05309  -0.00006   0.00000  -0.00025  -0.00025   2.05284
   R12        2.05378   0.00002   0.00000   0.00013   0.00013   2.05391
   R13        2.04950  -0.00001   0.00000   0.00003   0.00003   2.04953
   R14        2.29881  -0.00015   0.00000  -0.00006   0.00004   2.29884
   R15        2.45068  -0.00017   0.00000  -0.00032  -0.00032   2.45036
   R16        3.81096   0.00005   0.00000   0.00239   0.00226   3.81323
   R17        1.90389   0.00000   0.00000   0.00013   0.00013   1.90402
   R18        1.90799  -0.00003   0.00000   0.00011   0.00011   1.90810
   R19        3.89432   0.00003   0.00000  -0.00666  -0.00680   3.88752
   R20        3.87293  -0.00003   0.00000   0.00193   0.00205   3.87498
   R21        3.84424  -0.00007   0.00000  -0.00915  -0.00905   3.83519
   R22        4.60418   0.00004   0.00000   0.01292   0.01292   4.61709
   R23        2.05557   0.00000   0.00000  -0.00003  -0.00003   2.05554
   R24        2.05232  -0.00001   0.00000   0.00000   0.00000   2.05231
   R25        2.04719   0.00000   0.00000   0.00005   0.00005   2.04725
   R26        2.88070   0.00000   0.00000  -0.00003  -0.00003   2.88067
   R27        2.05077   0.00000   0.00000   0.00001   0.00001   2.05078
   R28        2.88301   0.00001   0.00000   0.00000   0.00000   2.88302
   R29        2.91706   0.00002   0.00000  -0.00006  -0.00006   2.91700
   R30        2.05354   0.00000   0.00000  -0.00009  -0.00009   2.05345
   R31        2.05320   0.00003   0.00000   0.00011   0.00011   2.05332
   R32        2.04955   0.00000   0.00000  -0.00002  -0.00002   2.04953
   R33        2.45130   0.00009   0.00000  -0.00040  -0.00040   2.45090
   R34        1.81680  -0.00001   0.00000   0.00001   0.00001   1.81681
   R35        2.78890  -0.00006   0.00000  -0.00012  -0.00018   2.78872
   R36        2.85414  -0.00008   0.00000  -0.00034  -0.00052   2.85362
   R37        2.05253  -0.00001   0.00000  -0.00002  -0.00002   2.05251
   R38        1.90892   0.00001   0.00000  -0.00015  -0.00015   1.90878
   R39        1.90414   0.00001   0.00000  -0.00004  -0.00004   1.90411
   R40        2.29735   0.00018   0.00000   0.00071   0.00063   2.29797
   R41        1.81690   0.00000   0.00000  -0.00001  -0.00001   1.81689
    A1        2.00193   0.00005   0.00000   0.00260   0.00259   2.00451
    A2        1.96139   0.00014   0.00000   0.00104   0.00098   1.96237
    A3        1.89522  -0.00013   0.00000  -0.00219  -0.00217   1.89305
    A4        1.87427  -0.00011   0.00000  -0.00023  -0.00014   1.87413
    A5        1.83812   0.00003   0.00000  -0.00054  -0.00057   1.83755
    A6        1.88601   0.00002   0.00000  -0.00096  -0.00097   1.88504
    A7        1.97190  -0.00008   0.00000   0.00015   0.00015   1.97205
    A8        1.96180   0.00017   0.00000   0.00164   0.00164   1.96344
    A9        1.81073  -0.00002   0.00000  -0.00055  -0.00055   1.81017
   A10        1.95010  -0.00006   0.00000  -0.00113  -0.00113   1.94897
   A11        1.86941   0.00005   0.00000  -0.00044  -0.00044   1.86896
   A12        1.89027  -0.00005   0.00000   0.00030   0.00030   1.89056
   A13        1.94237   0.00003   0.00000   0.00065   0.00065   1.94301
   A14        1.90605   0.00000   0.00000  -0.00050  -0.00050   1.90556
   A15        1.95362  -0.00001   0.00000   0.00003   0.00003   1.95365
   A16        1.88292  -0.00001   0.00000  -0.00004  -0.00004   1.88287
   A17        1.89187  -0.00001   0.00000  -0.00014  -0.00014   1.89172
   A18        1.88483   0.00000   0.00000  -0.00001  -0.00001   1.88482
   A19        1.96716   0.00005   0.00000   0.00110   0.00110   1.96826
   A20        1.94120  -0.00005   0.00000  -0.00040  -0.00040   1.94079
   A21        1.91566  -0.00003   0.00000  -0.00058  -0.00058   1.91508
   A22        1.88372   0.00003   0.00000   0.00005   0.00005   1.88377
   A23        1.87584  -0.00004   0.00000  -0.00046  -0.00046   1.87538
   A24        1.87688   0.00004   0.00000   0.00027   0.00027   1.87715
   A25        2.13882   0.00012   0.00000   0.00003   0.00013   2.13895
   A26        2.01220   0.00003   0.00000   0.00041   0.00036   2.01256
   A27        2.13190  -0.00014   0.00000  -0.00049  -0.00054   2.13136
   A28        2.02640  -0.00003   0.00000  -0.00143  -0.00171   2.02469
   A29        1.90980   0.00002   0.00000   0.00085   0.00091   1.91071
   A30        1.92324  -0.00004   0.00000  -0.00065  -0.00061   1.92263
   A31        1.97130   0.00003   0.00000   0.00121   0.00099   1.97229
   A32        1.85092   0.00000   0.00000   0.00068   0.00066   1.85157
   A33        1.97908   0.00001   0.00000   0.00409   0.00418   1.98326
   A34        1.82359  -0.00003   0.00000  -0.00665  -0.00661   1.81699
   A35        1.40428   0.00000   0.00000   0.00113   0.00142   1.40571
   A36        2.84379   0.00002   0.00000  -0.00689  -0.00687   2.83692
   A37        1.58724   0.00001   0.00000   0.00195   0.00243   1.58967
   A38        1.75227   0.00002   0.00000   0.00746   0.00747   1.75973
   A39        1.78090   0.00001   0.00000   0.00239   0.00211   1.78301
   A40        2.73905   0.00004   0.00000   0.03389   0.03384   2.77289
   A41        1.74590  -0.00001   0.00000  -0.02183  -0.02176   1.72414
   A42        1.40103   0.00000   0.00000   0.00135   0.00109   1.40212
   A43        1.67208  -0.00004   0.00000   0.00041   0.00040   1.67248
   A44        1.79010  -0.00003   0.00000  -0.01276  -0.01273   1.77737
   A45        1.89167   0.00000   0.00000   0.00006   0.00006   1.89173
   A46        1.94228   0.00001   0.00000  -0.00020  -0.00020   1.94207
   A47        1.88266   0.00000   0.00000  -0.00004  -0.00004   1.88262
   A48        1.95383   0.00000   0.00000  -0.00006  -0.00006   1.95377
   A49        1.88499   0.00001   0.00000   0.00004   0.00004   1.88503
   A50        1.90623  -0.00001   0.00000   0.00021   0.00021   1.90643
   A51        1.86869  -0.00001   0.00000  -0.00011  -0.00011   1.86857
   A52        1.88974   0.00001   0.00000  -0.00018  -0.00018   1.88956
   A53        1.80975   0.00000   0.00000   0.00036   0.00036   1.81011
   A54        1.94955  -0.00001   0.00000   0.00048   0.00048   1.95003
   A55        1.97241   0.00002   0.00000  -0.00032  -0.00032   1.97209
   A56        1.96382  -0.00001   0.00000  -0.00023  -0.00023   1.96359
   A57        1.94130   0.00002   0.00000   0.00000   0.00000   1.94129
   A58        1.96852  -0.00001   0.00000  -0.00079  -0.00080   1.96773
   A59        1.91504   0.00001   0.00000   0.00028   0.00028   1.91532
   A60        1.88452   0.00000   0.00000   0.00007   0.00007   1.88459
   A61        1.87783  -0.00001   0.00000   0.00011   0.00011   1.87794
   A62        1.87317   0.00000   0.00000   0.00040   0.00040   1.87356
   A63        1.93028   0.00001   0.00000   0.00047   0.00047   1.93074
   A64        1.96309  -0.00008   0.00000   0.00057   0.00062   1.96370
   A65        2.01195   0.00006   0.00000   0.00030   0.00032   2.01228
   A66        1.89414   0.00002   0.00000   0.00018   0.00016   1.89430
   A67        1.87278   0.00002   0.00000   0.00005  -0.00002   1.87276
   A68        1.88014   0.00002   0.00000  -0.00041  -0.00040   1.87974
   A69        1.83347  -0.00004   0.00000  -0.00085  -0.00083   1.83265
   A70        1.97461   0.00003   0.00000  -0.00234  -0.00216   1.97245
   A71        1.79206   0.00003   0.00000   0.00431   0.00427   1.79633
   A72        2.00287  -0.00005   0.00000  -0.00254  -0.00261   2.00025
   A73        1.92284   0.00001   0.00000   0.00114   0.00111   1.92395
   A74        1.91012  -0.00004   0.00000  -0.00084  -0.00093   1.90919
   A75        1.85322   0.00002   0.00000   0.00097   0.00101   1.85423
   A76        2.01299  -0.00003   0.00000   0.00060   0.00065   2.01364
   A77        2.13234   0.00008   0.00000  -0.00004   0.00001   2.13235
   A78        2.13735  -0.00004   0.00000  -0.00054  -0.00063   2.13671
   A79        2.01703  -0.00001   0.00000   0.00133   0.00155   2.01858
   A80        1.93167  -0.00003   0.00000  -0.00029  -0.00029   1.93138
    D1       -1.36237   0.00008   0.00000   0.01053   0.01056  -1.35180
    D2        0.86430   0.00007   0.00000   0.01049   0.01053   0.87483
    D3        2.90250   0.00008   0.00000   0.01131   0.01134   2.91384
    D4        2.77347   0.00008   0.00000   0.00793   0.00790   2.78137
    D5       -1.28304   0.00007   0.00000   0.00789   0.00786  -1.27518
    D6        0.75516   0.00008   0.00000   0.00871   0.00868   0.76384
    D7        0.68806   0.00006   0.00000   0.00994   0.00994   0.69800
    D8        2.91474   0.00005   0.00000   0.00990   0.00990   2.92463
    D9       -1.33025   0.00006   0.00000   0.01072   0.01072  -1.31954
   D10       -2.24296  -0.00010   0.00000  -0.00780  -0.00783  -2.25079
   D11        0.92291  -0.00005   0.00000  -0.00544  -0.00543   0.91748
   D12       -0.04950   0.00003   0.00000  -0.00475  -0.00480  -0.05430
   D13        3.11637   0.00008   0.00000  -0.00239  -0.00239   3.11398
   D14        1.95760   0.00001   0.00000  -0.00621  -0.00623   1.95137
   D15       -1.15971   0.00007   0.00000  -0.00384  -0.00383  -1.16354
   D16       -1.72271   0.00007   0.00000   0.00971   0.00970  -1.71302
   D17        0.30596   0.00007   0.00000   0.01066   0.01068   0.31664
   D18        2.33806   0.00002   0.00000   0.00267   0.00264   2.34070
   D19        2.34302   0.00000   0.00000   0.00579   0.00577   2.34880
   D20       -1.91149   0.00000   0.00000   0.00674   0.00675  -1.90473
   D21        0.12061  -0.00005   0.00000  -0.00125  -0.00129   0.11932
   D22        0.36805   0.00001   0.00000   0.00699   0.00696   0.37502
   D23        2.39673   0.00000   0.00000   0.00794   0.00795   2.40467
   D24       -1.85436  -0.00004   0.00000  -0.00006  -0.00010  -1.85446
   D25       -0.92090   0.00005   0.00000   0.00448   0.00448  -0.91642
   D26       -2.99779   0.00004   0.00000   0.00445   0.00445  -2.99334
   D27        1.19914   0.00005   0.00000   0.00477   0.00477   1.20391
   D28        3.12949  -0.00006   0.00000   0.00307   0.00307   3.13256
   D29        1.05260  -0.00007   0.00000   0.00304   0.00304   1.05564
   D30       -1.03365  -0.00006   0.00000   0.00336   0.00336  -1.03029
   D31        1.06209   0.00001   0.00000   0.00362   0.00362   1.06571
   D32       -1.01480   0.00000   0.00000   0.00360   0.00360  -1.01121
   D33       -3.10106   0.00001   0.00000   0.00392   0.00392  -3.09714
   D34        0.90374   0.00006   0.00000   0.00330   0.00330   0.90704
   D35       -1.21450   0.00002   0.00000   0.00275   0.00275  -1.21175
   D36        2.99385   0.00002   0.00000   0.00304   0.00304   2.99689
   D37       -3.14126   0.00003   0.00000   0.00392   0.00392  -3.13734
   D38        1.02368  -0.00001   0.00000   0.00336   0.00336   1.02705
   D39       -1.05115  -0.00001   0.00000   0.00366   0.00366  -1.04749
   D40       -1.08633   0.00002   0.00000   0.00290   0.00290  -1.08343
   D41        3.07861  -0.00002   0.00000   0.00235   0.00235   3.08096
   D42        1.00378  -0.00002   0.00000   0.00264   0.00264   1.00642
   D43       -0.05113   0.00001   0.00000   0.00886   0.00893  -0.04219
   D44        3.06454  -0.00004   0.00000   0.00634   0.00638   3.07092
   D45        3.11876  -0.00003   0.00000  -0.00162  -0.00163   3.11712
   D46        0.00134   0.00002   0.00000   0.00073   0.00075   0.00209
   D47        0.09478  -0.00003   0.00000  -0.00703  -0.00710   0.08768
   D48       -1.65009  -0.00007   0.00000  -0.01616  -0.01605  -1.66614
   D49       -2.67134  -0.00007   0.00000  -0.04250  -0.04234  -2.71368
   D50        1.81489  -0.00005   0.00000  -0.03032  -0.03029   1.78461
   D51       -0.11839   0.00004   0.00000   0.00403   0.00408  -0.11431
   D52        2.72324   0.00006   0.00000  -0.00257  -0.00248   2.72077
   D53        1.09254   0.00003   0.00000  -0.02370  -0.02382   1.06872
   D54       -1.84594   0.00002   0.00000  -0.00690  -0.00686  -1.85281
   D55       -2.30378  -0.00002   0.00000  -0.00150  -0.00146  -2.30524
   D56        0.53785   0.00000   0.00000  -0.00810  -0.00801   0.52984
   D57       -1.09285  -0.00003   0.00000  -0.02923  -0.02935  -1.12220
   D58        2.25185  -0.00004   0.00000  -0.01243  -0.01240   2.23945
   D59        1.97200  -0.00001   0.00000  -0.00033  -0.00031   1.97169
   D60       -1.46955   0.00001   0.00000  -0.00693  -0.00686  -1.47641
   D61       -3.10025  -0.00002   0.00000  -0.02806  -0.02821  -3.12846
   D62        0.24445  -0.00004   0.00000  -0.01126  -0.01125   0.23320
   D63       -0.86729   0.00003   0.00000  -0.02704  -0.02707  -0.89435
   D64       -2.93927  -0.00002   0.00000  -0.02988  -0.02994  -2.96921
   D65        1.34156  -0.00004   0.00000  -0.03251  -0.03255   1.30901
   D66       -2.55558  -0.00001   0.00000  -0.03471  -0.03466  -2.59023
   D67        1.65563  -0.00006   0.00000  -0.03756  -0.03753   1.61810
   D68       -0.34673  -0.00008   0.00000  -0.04019  -0.04014  -0.38686
   D69        0.17803   0.00003   0.00000   0.00033   0.00035   0.17838
   D70       -1.89395  -0.00001   0.00000  -0.00252  -0.00252  -1.89647
   D71        2.38688  -0.00004   0.00000  -0.00514  -0.00513   2.38175
   D72        1.95472   0.00001   0.00000  -0.01261  -0.01258   1.94214
   D73       -0.11726  -0.00004   0.00000  -0.01546  -0.01545  -0.13271
   D74       -2.11962  -0.00006   0.00000  -0.01809  -0.01805  -2.13767
   D75        2.75635  -0.00001   0.00000  -0.00812  -0.00815   2.74820
   D76        1.58023  -0.00001   0.00000   0.01640   0.01658   1.59681
   D77       -0.12856  -0.00003   0.00000   0.00194   0.00191  -0.12666
   D78       -1.76630   0.00001   0.00000  -0.00077  -0.00072  -1.76703
   D79       -1.06948   0.00000   0.00000   0.00310   0.00310  -1.06637
   D80       -3.13549   0.00000   0.00000   0.00312   0.00312  -3.13237
   D81        0.91217   0.00000   0.00000   0.00330   0.00330   0.91547
   D82        3.09385   0.00000   0.00000   0.00321   0.00321   3.09706
   D83        1.02784   0.00000   0.00000   0.00323   0.00323   1.03106
   D84       -1.20769   0.00000   0.00000   0.00341   0.00341  -1.20429
   D85        1.00715  -0.00001   0.00000   0.00306   0.00306   1.01021
   D86       -1.05886   0.00000   0.00000   0.00308   0.00308  -1.05579
   D87        2.98879   0.00000   0.00000   0.00326   0.00326   2.99205
   D88       -3.08414   0.00001   0.00000   0.00385   0.00385  -3.08028
   D89        1.07872   0.00001   0.00000   0.00434   0.00434   1.08306
   D90       -1.00846   0.00001   0.00000   0.00416   0.00416  -1.00430
   D91       -1.03074  -0.00001   0.00000   0.00389   0.00389  -1.02685
   D92        3.13212  -0.00001   0.00000   0.00437   0.00437   3.13649
   D93        1.04494  -0.00001   0.00000   0.00420   0.00420   1.04913
   D94        1.20937   0.00001   0.00000   0.00365   0.00365   1.21303
   D95       -0.91095   0.00001   0.00000   0.00414   0.00414  -0.90681
   D96       -2.99814   0.00001   0.00000   0.00397   0.00397  -2.99417
   D97       -0.76602   0.00003   0.00000   0.00629   0.00627  -0.75975
   D98       -2.92075   0.00001   0.00000   0.00550   0.00552  -2.91523
   D99        1.31241   0.00001   0.00000   0.00626   0.00625   1.31867
   D100      -2.78315   0.00003   0.00000   0.00637   0.00635  -2.77680
   D101       1.34530   0.00002   0.00000   0.00557   0.00560   1.35090
   D102      -0.70472   0.00001   0.00000   0.00633   0.00633  -0.69839
   D103       1.27196   0.00003   0.00000   0.00618   0.00616   1.27812
   D104      -0.88277   0.00001   0.00000   0.00538   0.00541  -0.87737
   D105      -2.93279   0.00001   0.00000   0.00614   0.00614  -2.92665
   D106      -3.10701  -0.00002   0.00000  -0.00083  -0.00084  -3.10785
   D107       0.00128   0.00001   0.00000  -0.00011  -0.00010   0.00119
   D108      -2.42289  -0.00007   0.00000  -0.00277  -0.00279  -2.42568
   D109      -0.42830   0.00000   0.00000   0.00191   0.00192  -0.42638
   D110       1.60312   0.00001   0.00000   0.00325   0.00324   1.60636
   D111      -0.19240  -0.00003   0.00000  -0.00193  -0.00195  -0.19435
   D112       1.80219   0.00004   0.00000   0.00275   0.00277   1.80495
   D113      -2.44958   0.00005   0.00000   0.00410   0.00409  -2.44549
   D114       1.77370  -0.00005   0.00000  -0.00307  -0.00310   1.77060
   D115      -2.51490   0.00001   0.00000   0.00160   0.00161  -2.51328
   D116      -0.48347   0.00002   0.00000   0.00295   0.00294  -0.48054
   D117      -0.87592  -0.00001   0.00000   0.00623   0.00624  -0.86968
   D118       2.29908  -0.00004   0.00000   0.00550   0.00548   2.30456
   D119      -3.07767   0.00003   0.00000   0.00521   0.00520  -3.07247
   D120       0.09733   0.00000   0.00000   0.00448   0.00444   0.10177
   D121       1.20792   0.00001   0.00000   0.00604   0.00605   1.21398
   D122      -1.90026  -0.00001   0.00000   0.00531   0.00529  -1.89497
   D123      -3.05491   0.00000   0.00000  -0.00496  -0.00494  -3.05984
   D124       0.05101   0.00003   0.00000  -0.00416  -0.00411   0.04690
         Item               Value     Threshold  Converged?
 Maximum Force            0.000183     0.000450     YES
 RMS     Force            0.000046     0.000300     YES
 Maximum Displacement     0.088900     0.001800     NO 
 RMS     Displacement     0.021895     0.001200     NO 
 Predicted change in Energy=-1.711026D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 17:07:49 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.809015   -0.396399    0.898029
      2          6           0        4.080988    0.480048    0.883514
      3          6           0        5.363090   -0.328680    1.043663
      4          1           0        5.316645   -0.973982    1.915868
      5          1           0        6.198985    0.350666    1.175924
      6          1           0        5.565378   -0.942946    0.174459
      7          6           0        4.142864    1.399035   -0.332800
      8          1           0        3.238892    1.987533   -0.461594
      9          1           0        4.306096    0.832262   -1.245728
     10          1           0        4.969942    2.092448   -0.226002
     11          6           0        2.533890   -1.136707   -0.388695
     12          8           0        1.455032   -1.096268   -0.949314
     13          7           0        1.595745    0.376719    1.230124
     14          1           0        1.380270    0.260306    2.207470
     15          1           0        1.764295    1.363246    1.096343
     16         29           0        0.013211   -0.035305   -0.018012
     17          1           0       -3.987279    1.144477    1.717079
     18          1           0       -5.252397   -0.960631    1.967900
     19          1           0       -5.547192   -1.000452    0.233849
     20          6           0       -5.342635   -0.349056    1.074979
     21          6           0       -4.091405    0.492757    0.852437
     22          1           0       -4.380613    0.763338   -1.281098
     23          6           0       -4.212267    1.365999   -0.392704
     24          1           0       -3.330502    1.977300   -0.564256
     25          8           0       -3.505403   -1.843930   -0.831368
     26          6           0       -2.793013   -0.341959    0.864946
     27          1           0       -6.196606    0.307644    1.206116
     28          7           0       -1.597389    0.477117    1.143085
     29          6           0       -2.517326   -1.125214   -0.396332
     30          8           0       -1.433732   -1.112437   -0.948059
     31          1           0       -3.247054   -2.334926   -1.616541
     32          1           0       -5.056627    2.038567   -0.287881
     33         17           0        0.032660    2.021431   -1.336717
     34          1           0        3.979152    1.097161    1.773517
     35          1           0        2.931874   -1.168322    1.651720
     36          8           0        3.520007   -1.846469   -0.841660
     37          1           0        3.266034   -2.304490   -1.647956
     38          1           0       -2.870767   -1.089664    1.648905
     39          1           0       -1.765126    1.439099    0.884783
     40          1           0       -1.416375    0.478960    2.134300
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544761   0.000000
     3  C    2.559120   1.524295   0.000000
     4  H    2.767274   2.169517   1.085961   0.000000
     5  H    3.482418   2.141998   1.085230   1.755202   0.000000
     6  H    2.901690   2.175107   1.083402   1.759356   1.754372
     7  C    2.552974   1.525708   2.523609   3.473539   2.757346
     8  H    2.777859   2.188824   3.484661   4.328966   3.758051
     9  H    2.889040   2.169885   2.776029   3.778811   3.111167
    10  H    3.482443   2.149674   2.761969   3.756434   2.551421
    11  C    1.509771   2.574088   3.272451   3.616796   4.253615
    12  O    2.394945   3.569269   4.453546   4.810018   5.395864
    13  N    1.476490   2.511423   3.837349   4.017428   4.603633
    14  H    2.046267   3.015796   4.190967   4.135643   4.928719
    15  H    2.055995   2.488453   3.977023   4.330524   4.549520
    16  Cu   2.964125   4.198232   5.462091   5.722536   6.311756
    17  H    7.016748   8.138380   9.489630   9.544128  10.231469
    18  H    8.151646   9.505973  10.674368  10.569178  11.553392
    19  H    8.404297   9.762981  10.960901  10.993309  11.861101
    20  C    8.153707   9.461963  10.705790  10.710643  11.563252
    21  C    6.957620   8.172462   9.492039   9.580898  10.296454
    22  H    7.601600   8.738677  10.076545  10.357397  10.868999
    23  C    7.353260   8.437519   9.829678  10.079939  10.577602
    24  H    6.742877   7.698570   9.136821   9.467535   9.822693
    25  O    6.705075   8.117575   9.190315   9.280767  10.149907
    26  C    5.602390   6.923000   8.158072   8.201855   9.023994
    27  H    9.038351  10.284100  11.578336  11.606086  12.395702
    28  N    4.498830   5.684307   7.007672   7.106809   7.797469
    29  C    5.529597   6.910327   8.050405   8.169470   8.979103
    30  O    4.682056   6.025181   7.125870   7.334087   8.056696
    31  H    6.837902   8.238601   9.232350   9.363066  10.209697
    32  H    8.318880   9.343295  10.767887  11.024370  11.475215
    33  Cl   4.306754   4.867673   6.293069   6.890014   6.865011
    34  H    2.089598   1.087797   2.116836   2.469572   2.417030
    35  H    1.085822   2.151216   2.643018   2.407213   3.634243
    36  O    2.373759   2.950188   3.042217   3.404864   4.009361
    37  H    3.214299   3.850473   3.942878   4.321585   4.860695
    38  H    5.770993   7.167756   8.291069   8.192580   9.195579
    39  H    4.928691   5.924257   7.345866   7.552322   8.043414
    40  H    4.488712   5.637860   6.913966   6.891466   7.676500
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786707   0.000000
     8  H    3.795367   1.086316   0.000000
     9  H    2.598863   1.086882   1.757395   0.000000
    10  H    3.119060   1.084567   1.750155   1.751742   0.000000
    11  C    3.089435   3.003649   3.203625   2.784252   4.048241
    12  O    4.263956   3.719015   3.595811   3.454802   4.800592
    13  N    4.314386   3.158429   2.855969   3.699102   4.055765
    14  H    4.805838   3.921938   3.682620   4.562035   4.707895
    15  H    4.540553   2.775125   2.234131   3.496854   3.543516
    16  Cu   5.629158   4.382974   3.833231   4.548496   5.398127
    17  H    9.899003   8.388446   7.594400   8.812251   9.214446
    18  H   10.965446   9.956514   9.311074  10.242395  10.891772
    19  H   11.112878   9.998791   9.306287  10.130907  10.972128
    20  C   10.961222   9.747428   9.025703   9.993958  10.677206
    21  C    9.786438   8.368352   7.595676   8.662308   9.264451
    22  H   10.195724   8.599595   7.760612   8.687054   9.503296
    23  C   10.062567   8.355411   7.477354   8.577589   9.212409
    24  H    9.392030   7.499277   6.570204   7.751977   8.308131
    25  O    9.170743   8.322342   7.765459   8.267600   9.364454
    26  C    8.408368   7.250658   6.600767   7.498739   8.208530
    27  H   11.873186  10.510187   9.727893  10.797847  11.398608
    28  N    7.366142   5.998223   5.314694   6.378376   6.900256
    29  C    8.104883   7.122780   6.544272   7.149285   8.151168
    30  O    7.090580   6.146906   5.628488   6.067626   7.197200
    31  H    9.099684   8.378624   7.879406   8.198698   9.436856
    32  H   11.042200   9.221803   8.297495   9.488584  10.026905
    33  Cl   6.456172   4.276564   3.323690   4.436739   5.061174
    34  H    3.038937   2.134127   2.517234   3.048426   2.443427
    35  H    3.027943   3.463544   3.810483   3.779686   4.279274
    36  O    2.456094   3.343679   3.863036   2.820781   4.242218
    37  H    3.234499   4.026731   4.453049   3.329073   4.925273
    38  H    8.565283   7.701416   7.159001   7.973711   8.667055
    39  H    7.740478   6.032285   5.210922   6.462744   6.857247
    40  H    7.389700   6.151281   5.539492   6.655530   6.997100
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216496   0.000000
    13  N    2.406480   2.634282   0.000000
    14  H    3.165842   3.436738   1.007565   0.000000
    15  H    3.007885   3.213964   1.009723   1.612003   0.000000
    16  Cu   2.775664   2.017873   2.057188   2.628499   2.502804
    17  H    7.222446   6.461372   5.656566   5.461943   5.789108
    18  H    8.137002   7.315608   7.016400   6.748359   7.442713
    19  H    8.106171   7.102126   7.342392   7.312621   7.732322
    20  C    8.049992   7.131925   6.977961   6.844802   7.310327
    21  C    6.934702   6.044358   5.700859   5.641753   5.925071
    22  H    7.226126   6.133756   6.494041   6.753585   6.616041
    23  C    7.195428   6.204099   6.111076   6.265775   6.159267
    24  H    6.642210   5.700563   5.481749   5.729040   5.393664
    25  O    6.096653   5.017850   5.933190   6.126348   6.463107
    26  C    5.529840   4.680427   4.462180   4.425086   4.871378
    27  H    8.991725   8.072447   7.792694   7.642905   8.031331
    28  N    4.692360   4.021311   3.195898   3.169602   3.476827
    29  C    5.051234   4.010767   4.671030   4.887812   5.172310
    30  O    4.006931   2.888809   4.017437   4.445266   4.531662
    31  H    6.030144   4.908062   6.237726   6.539909   6.793366
    32  H    8.228516   7.257161   7.022830   7.129000   6.992647
    33  Cl   4.138686   3.448661   3.425928   4.180774   3.058030
    34  H    3.428427   4.312322   2.548517   2.764567   2.331299
    35  H    2.079108   2.991928   2.085698   2.181126   2.842625
    36  O    1.296676   2.199662   3.596893   4.279506   4.140127
    37  H    1.866947   2.286401   4.273417   4.999859   4.820651
    38  H    5.776188   5.046120   4.719682   4.495079   5.273130
    39  H    5.170885   4.490146   3.541662   3.610065   3.536569
    40  H    4.957870   4.498332   3.146563   2.806134   3.460633
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.517338   0.000000
    18  H    5.703218   2.468788   0.000000
    19  H    5.649161   3.038754   1.759382   0.000000
    20  C    5.475231   2.116583   1.086037   1.083356   0.000000
    21  C    4.228996   1.087744   2.168985   2.175234   1.524385
    22  H    4.641002   3.047793   3.779956   2.601332   2.777410
    23  C    4.467518   2.133278   3.473835   2.788312   2.524527
    24  H    3.940733   2.515837   4.328618   3.797064   3.485355
    25  O    4.038974   3.956939   3.415861   2.452559   3.040432
    26  C    2.957794   2.088515   2.765471   2.901276   2.558268
    27  H    6.338606   2.417126   1.755097   1.754467   1.085227
    28  N    2.050550   2.546844   4.013293   4.314031   3.835892
    29  C    2.781123   3.432021   3.619019   3.097222   3.278650
    30  O    2.029493   4.326340   4.807084   4.281355   4.467097
    31  H    4.298008   4.875161   4.331086   3.239660   3.947077
    32  H    5.484253   2.441878   3.757933   3.122257   2.764042
    33  Cl   2.443261   5.123927   6.909777   6.537064   6.350534
    34  H    4.496748   7.966771   9.460115   9.875312   9.459134
    35  H    3.548285   7.295751   8.193008   8.598436   8.334946
    36  O    4.031914   8.476570   9.253832   9.169873   9.190330
    37  H    4.287980   8.708007   9.351152   9.105749   9.238359
    38  H    3.493940   2.498527   2.406359   3.028794   2.643486
    39  H    2.480200   2.391126   4.369543   4.547433   4.004029
    40  H    2.634508   2.688221   4.100631   4.781634   4.150095
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.169983   0.000000
    23  C    1.525626   1.086639   0.000000
    24  H    2.188575   1.757925   1.086568   0.000000
    25  O    2.939168   2.786772   3.315980   3.834545   0.000000
    26  C    1.543610   2.889232   2.552075   2.776774   2.375057
    27  H    2.142714   3.113154   2.759337   3.759856   4.002897
    28  N    2.510944   3.702016   3.160119   2.858189   3.595308
    29  C    2.579725   2.796655   3.013135   3.211705   1.296960
    30  O    3.589103   3.509067   3.764481   3.645753   2.200118
    31  H    3.847671   3.316130   4.015751   4.439545   0.961414
    32  H    2.149769   1.752051   1.084564   1.749184   4.216095
    33  Cl   4.912958   4.589430   4.397745   3.451015   5.264435
    34  H    8.145402   8.906614   8.477272   7.724692   8.453047
    35  H    7.261163   8.112040   7.851191   7.350023   6.932583
    36  O    8.140979   8.332106   8.385080   7.850327   7.025418
    37  H    8.258842   8.247264   8.424555   7.938666   6.836029
    38  H    2.151366   3.781292   3.463823   3.809949   2.668976
    39  H    2.511610   3.462436   2.761488   2.199949   4.092923
    40  H    2.966336   4.531282   3.871641   3.631957   4.307556
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481785   0.000000
    28  N    1.475725   4.602770   0.000000
    29  C    1.510071   4.261223   2.404902   0.000000
    30  O    2.393379   5.416831   2.631795   1.216035   0.000000
    31  H    3.214941   4.863170   4.271359   1.866765   2.286806
    32  H    3.481359   2.554931   4.056121   4.058241   4.846651
    33  Cl   4.291545   6.943113   3.345353   4.157899   3.481736
    34  H    6.982749  10.222100   5.646212   7.200793   6.448923
    35  H    5.837484   9.257763   4.845658   5.821525   5.081387
    36  O    6.710460  10.161011   5.960370   6.096549   5.008958
    37  H    6.846769  10.223039   6.259403   6.033615   4.898842
    38  H    1.086141   3.634519   2.081382   2.075857   2.968133
    39  H    2.056481   4.584917   1.010082   2.963573   3.159029
    40  H    2.044578   4.872523   1.007609   3.192110   3.468974
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.916028   0.000000
    33  Cl   5.460098   5.196268   0.000000
    34  H    8.688484   9.315627   5.109072   0.000000
    35  H    7.086723   8.823964   5.245066   2.498808   0.000000
    36  O    6.828773   9.431799   5.231378   3.964205   2.650044
    37  H    6.513235   9.485707   5.409729   4.877114   3.505768
    38  H    3.515026   4.279597   5.198340   7.191601   5.803175
    39  H    4.764031   3.545206   2.916540   5.822671   5.426660
    40  H    5.033701   4.642281   4.065326   5.442798   4.674793
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961456   0.000000
    38  H    6.900556   7.071452   0.000000
    39  H    6.458188   6.763268   2.863734   0.000000
    40  H    6.215451   6.631592   2.193501   1.613935   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.36D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.805784   -0.353798    0.893123
      2          6           0        4.076892    0.522912    0.848967
      3          6           0        5.360069   -0.279317    1.031622
      4          1           0        5.315908   -0.897305    1.923504
      5          1           0        6.195568    0.404548    1.141129
      6          1           0        5.561276   -0.920060    0.181490
      7          6           0        4.135563    1.403796   -0.395375
      8          1           0        3.230787    1.987211   -0.540596
      9          1           0        4.297585    0.809133   -1.290606
     10          1           0        4.962184    2.100924   -0.311737
     11          6           0        2.528899   -1.133894   -0.369491
     12          8           0        1.448931   -1.111821   -0.928994
     13          7           0        1.592418    0.428164    1.203445
     14          1           0        1.378926    0.341920    2.184349
     15          1           0        1.759772    1.410217    1.038813
     16         29           0        0.007888   -0.023777   -0.028235
     17          1           0       -3.990391    1.205672    1.677216
     18          1           0       -5.253022   -0.891775    1.995648
     19          1           0       -5.551101   -0.985609    0.264242
     20          6           0       -5.345553   -0.308263    1.084371
     21          6           0       -4.095553    0.527361    0.833402
     22          1           0       -4.389105    0.731397   -1.306931
     23          6           0       -4.219632    1.361465   -0.437980
     24          1           0       -3.338779    1.967939   -0.630117
     25          8           0       -3.510554   -1.859890   -0.778278
     26          6           0       -2.796346   -0.305407    0.869261
     27          1           0       -6.199895    0.351426    1.196744
     28          7           0       -1.600971    0.522965    1.119545
     29          6           0       -2.522330   -1.127150   -0.367658
     30          8           0       -1.439808   -1.130520   -0.921622
     31          1           0       -3.253242   -2.374766   -1.548350
     32          1           0       -5.064430    2.036206   -0.352419
     33         17           0        0.022853    1.991096   -1.410113
     34          1           0        3.976174    1.167235    1.719603
     35          1           0        2.930822   -1.101869    1.670147
     36          8           0        3.514822   -1.856481   -0.802147
     37          1           0        3.259741   -2.339509   -1.593358
     38          1           0       -2.871886   -1.028513    1.676177
     39          1           0       -1.770118    1.476326    0.831866
     40          1           0       -1.418061    0.555705    2.109872
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7296999      0.1665251      0.1581904
 Leave Link  202 at Thu Jul 22 17:07:49 2021, MaxMem=  4294967296 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2156.5317073827 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2761
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     196
 GePol: Fraction of low-weight points (<1% of avg)   =       7.10%
 GePol: Cavity surface area                          =    366.400 Ang**2
 GePol: Cavity volume                                =    401.228 Ang**3
 Leave Link  301 at Thu Jul 22 17:07:49 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.96D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   589   589   589   589   589 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 22 17:07:50 2021, MaxMem=  4294967296 cpu:        13.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 17:07:50 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999963    0.008621    0.000042    0.000243 Ang=   0.99 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75413478520    
 Leave Link  401 at Thu Jul 22 17:07:56 2021, MaxMem=  4294967296 cpu:        89.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22869363.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.77D-15 for   1356.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.82D-15 for   2498    298.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.22D-15 for    139.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.52D-11 for   2255   2217.
 E= -2905.09929307234    
 DIIS: error= 8.47D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09929307234     IErMin= 1 ErrMin= 8.47D-04
 ErrMax= 8.47D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-03 BMatP= 5.38D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.47D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.455 Goal=   None    Shift=    0.000
 RMSDP=5.71D-04 MaxDP=6.83D-02              OVMax= 5.92D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.70D-04    CP:  9.98D-01
 E= -2905.10124074579     Delta-E=       -0.001947673446 Rises=F Damp=F
 DIIS: error= 1.70D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10124074579     IErMin= 2 ErrMin= 1.70D-04
 ErrMax= 1.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 5.38D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03
 Coeff-Com: -0.994D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.993D-01 0.110D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.40D-05 MaxDP=9.13D-03 DE=-1.95D-03 OVMax= 1.85D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.93D-05    CP:  9.97D-01  1.09D+00
 E= -2905.10130745716     Delta-E=       -0.000066711372 Rises=F Damp=F
 DIIS: error= 1.58D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10130745716     IErMin= 3 ErrMin= 1.58D-04
 ErrMax= 1.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-05 BMatP= 1.71D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03
 Coeff-Com: -0.649D-01 0.516D+00 0.549D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.648D-01 0.515D+00 0.550D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.97D-05 MaxDP=2.43D-03 DE=-6.67D-05 OVMax= 9.00D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.83D-05    CP:  9.97D-01  1.10D+00  9.37D-01
 E= -2905.10132548882     Delta-E=       -0.000018031659 Rises=F Damp=F
 DIIS: error= 5.18D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10132548882     IErMin= 4 ErrMin= 5.18D-05
 ErrMax= 5.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-06 BMatP= 9.94D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.250D-02-0.339D-01 0.171D+00 0.865D+00
 Coeff:     -0.250D-02-0.339D-01 0.171D+00 0.865D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.19D-06 MaxDP=9.44D-04 DE=-1.80D-05 OVMax= 6.71D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.87D-06    CP:  9.97D-01  1.10D+00  1.02D+00  1.07D+00
 E= -2905.10132854604     Delta-E=       -0.000003057222 Rises=F Damp=F
 DIIS: error= 5.62D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10132854604     IErMin= 4 ErrMin= 5.18D-05
 ErrMax= 5.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 7.45D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.393D-02-0.572D-01 0.345D-01 0.398D+00 0.621D+00
 Coeff:      0.393D-02-0.572D-01 0.345D-01 0.398D+00 0.621D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.69D-06 MaxDP=4.14D-04 DE=-3.06D-06 OVMax= 4.53D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.24D-06    CP:  9.97D-01  1.10D+00  1.03D+00  1.13D+00  1.11D+00
 E= -2905.10132969162     Delta-E=       -0.000001145583 Rises=F Damp=F
 DIIS: error= 5.13D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10132969162     IErMin= 6 ErrMin= 5.13D-05
 ErrMax= 5.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-07 BMatP= 1.91D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-02-0.348D-02-0.309D-01-0.114D+00 0.117D+00 0.103D+01
 Coeff:      0.120D-02-0.348D-02-0.309D-01-0.114D+00 0.117D+00 0.103D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.66D-06 MaxDP=6.07D-04 DE=-1.15D-06 OVMax= 6.78D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.97D-06    CP:  9.97D-01  1.10D+00  1.02D+00  1.19D+00  1.44D+00
                    CP:  1.74D+00
 E= -2905.10133105264     Delta-E=       -0.000001361013 Rises=F Damp=F
 DIIS: error= 4.79D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10133105264     IErMin= 7 ErrMin= 4.79D-05
 ErrMax= 4.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-07 BMatP= 7.68D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-02 0.277D-01-0.262D-01-0.229D+00-0.249D+00 0.323D+00
 Coeff-Com:  0.115D+01
 Coeff:     -0.155D-02 0.277D-01-0.262D-01-0.229D+00-0.249D+00 0.323D+00
 Coeff:      0.115D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.60D-06 MaxDP=8.67D-04 DE=-1.36D-06 OVMax= 9.21D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  9.97D-01  1.10D+00  9.99D-01  1.25D+00  1.85D+00
                    CP:  2.77D+00  1.93D+00
 E= -2905.10133266048     Delta-E=       -0.000001607843 Rises=F Damp=F
 DIIS: error= 4.26D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10133266048     IErMin= 8 ErrMin= 4.26D-05
 ErrMax= 4.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-07 BMatP= 6.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.240D-02 0.223D-01 0.203D-01-0.268D-02-0.272D+00-0.106D+01
 Coeff-Com:  0.689D+00 0.161D+01
 Coeff:     -0.240D-02 0.223D-01 0.203D-01-0.268D-02-0.272D+00-0.106D+01
 Coeff:      0.689D+00 0.161D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.52D-06 MaxDP=1.29D-03 DE=-1.61D-06 OVMax= 1.87D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.36D-06    CP:  9.97D-01  1.11D+00  9.59D-01  1.34D+00  2.53D+00
                    CP:  3.00D+00  3.00D+00  2.79D+00
 E= -2905.10133520362     Delta-E=       -0.000002543135 Rises=F Damp=F
 DIIS: error= 3.12D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10133520362     IErMin= 9 ErrMin= 3.12D-05
 ErrMax= 3.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-07 BMatP= 4.76D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-03-0.161D-01 0.500D-01 0.288D+00 0.909D-01-0.137D+01
 Coeff-Com: -0.896D+00 0.149D+01 0.136D+01
 Coeff:     -0.153D-03-0.161D-01 0.500D-01 0.288D+00 0.909D-01-0.137D+01
 Coeff:     -0.896D+00 0.149D+01 0.136D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.25D-05 MaxDP=1.73D-03 DE=-2.54D-06 OVMax= 2.87D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.96D-06    CP:  9.97D-01  1.11D+00  9.00D-01  1.48D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.92D+00
 E= -2905.10133743837     Delta-E=       -0.000002234754 Rises=F Damp=F
 DIIS: error= 1.41D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10133743837     IErMin=10 ErrMin= 1.41D-05
 ErrMax= 1.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-08 BMatP= 3.15D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-02-0.196D-01 0.111D-01 0.127D+00 0.176D+00-0.856D-01
 Coeff-Com: -0.716D+00-0.130D+00 0.578D+00 0.106D+01
 Coeff:      0.119D-02-0.196D-01 0.111D-01 0.127D+00 0.176D+00-0.856D-01
 Coeff:     -0.716D+00-0.130D+00 0.578D+00 0.106D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.93D-06 MaxDP=1.11D-03 DE=-2.23D-06 OVMax= 1.56D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.47D-06    CP:  9.97D-01  1.11D+00  8.68D-01  1.57D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
 E= -2905.10133784211     Delta-E=       -0.000000403744 Rises=F Damp=F
 DIIS: error= 5.54D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10133784211     IErMin=11 ErrMin= 5.54D-06
 ErrMax= 5.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-09 BMatP= 6.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-03-0.924D-03-0.286D-02-0.100D-01 0.137D-01 0.104D+00
 Coeff-Com:  0.758D-02-0.153D+00-0.558D-01 0.113D+00 0.984D+00
 Coeff:      0.160D-03-0.924D-03-0.286D-02-0.100D-01 0.137D-01 0.104D+00
 Coeff:      0.758D-02-0.153D+00-0.558D-01 0.113D+00 0.984D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.97D-07 MaxDP=1.09D-04 DE=-4.04D-07 OVMax= 1.84D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.73D-07    CP:  9.97D-01  1.11D+00  8.65D-01  1.58D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.12D+00
 E= -2905.10133786002     Delta-E=       -0.000000017910 Rises=F Damp=F
 DIIS: error= 5.46D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10133786002     IErMin=12 ErrMin= 5.46D-06
 ErrMax= 5.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-09 BMatP= 8.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-03 0.372D-02-0.286D-02-0.277D-01-0.317D-01 0.404D-01
 Coeff-Com:  0.150D+00-0.161D-01-0.129D+00-0.189D+00 0.281D+00 0.921D+00
 Coeff:     -0.197D-03 0.372D-02-0.286D-02-0.277D-01-0.317D-01 0.404D-01
 Coeff:      0.150D+00-0.161D-01-0.129D+00-0.189D+00 0.281D+00 0.921D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.16D-07 MaxDP=3.92D-05 DE=-1.79D-08 OVMax= 5.80D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.50D-07    CP:  9.97D-01  1.11D+00  8.63D-01  1.58D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.84D+00
                    CP:  1.16D+00  1.32D+00
 E= -2905.10133786903     Delta-E=       -0.000000009002 Rises=F Damp=F
 DIIS: error= 5.03D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10133786903     IErMin=13 ErrMin= 5.03D-06
 ErrMax= 5.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-09 BMatP= 5.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-04-0.760D-03 0.240D-02 0.147D-01 0.387D-02-0.726D-01
 Coeff-Com: -0.510D-01 0.852D-01 0.778D-01-0.415D-02-0.622D+00-0.214D+00
 Coeff-Com:  0.178D+01
 Coeff:     -0.183D-04-0.760D-03 0.240D-02 0.147D-01 0.387D-02-0.726D-01
 Coeff:     -0.510D-01 0.852D-01 0.778D-01-0.415D-02-0.622D+00-0.214D+00
 Coeff:      0.178D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.41D-07 MaxDP=4.42D-05 DE=-9.00D-09 OVMax= 8.94D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.85D-07    CP:  9.97D-01  1.11D+00  8.63D-01  1.58D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.20D+00  1.67D+00  2.16D+00
 E= -2905.10133788193     Delta-E=       -0.000000012900 Rises=F Damp=F
 DIIS: error= 3.87D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10133788193     IErMin=14 ErrMin= 3.87D-06
 ErrMax= 3.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 3.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-03-0.374D-02 0.322D-02 0.294D-01 0.316D-01-0.507D-01
 Coeff-Com: -0.160D+00 0.430D-01 0.129D+00 0.189D+00-0.435D+00-0.112D+01
 Coeff-Com:  0.315D+00 0.203D+01
 Coeff:      0.182D-03-0.374D-02 0.322D-02 0.294D-01 0.316D-01-0.507D-01
 Coeff:     -0.160D+00 0.430D-01 0.129D+00 0.189D+00-0.435D+00-0.112D+01
 Coeff:      0.315D+00 0.203D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.47D-07 MaxDP=5.88D-05 DE=-1.29D-08 OVMax= 1.71D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.67D-07    CP:  9.97D-01  1.11D+00  8.62D-01  1.59D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.24D+00  2.36D+00  3.00D+00  2.34D+00
 E= -2905.10133789742     Delta-E=       -0.000000015498 Rises=F Damp=F
 DIIS: error= 1.79D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10133789742     IErMin=15 ErrMin= 1.79D-06
 ErrMax= 1.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-10 BMatP= 2.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.920D-04-0.138D-02 0.453D-03 0.689D-02 0.135D-01 0.101D-01
 Coeff-Com: -0.505D-01-0.205D-01 0.238D-01 0.919D-01 0.833D-01-0.493D+00
 Coeff-Com: -0.738D+00 0.107D+01 0.101D+01
 Coeff:      0.920D-04-0.138D-02 0.453D-03 0.689D-02 0.135D-01 0.101D-01
 Coeff:     -0.505D-01-0.205D-01 0.238D-01 0.919D-01 0.833D-01-0.493D+00
 Coeff:     -0.738D+00 0.107D+01 0.101D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.51D-07 MaxDP=4.51D-05 DE=-1.55D-08 OVMax= 1.08D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.41D-07    CP:  9.97D-01  1.11D+00  8.62D-01  1.59D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.27D+00  2.72D+00  3.00D+00  3.00D+00  1.67D+00
 E= -2905.10133790133     Delta-E=       -0.000000003911 Rises=F Damp=F
 DIIS: error= 3.99D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10133790133     IErMin=16 ErrMin= 3.99D-07
 ErrMax= 3.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 8.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.845D-05 0.373D-03-0.583D-03-0.441D-02-0.212D-02 0.145D-01
 Coeff-Com:  0.212D-01-0.216D-01-0.180D-01-0.106D-01 0.138D+00 0.697D-01
 Coeff-Com: -0.364D+00-0.790D-01 0.410D+00 0.847D+00
 Coeff:     -0.845D-05 0.373D-03-0.583D-03-0.441D-02-0.212D-02 0.145D-01
 Coeff:      0.212D-01-0.216D-01-0.180D-01-0.106D-01 0.138D+00 0.697D-01
 Coeff:     -0.364D+00-0.790D-01 0.410D+00 0.847D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.08D-05 DE=-3.91D-09 OVMax= 3.11D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.43D-08    CP:  9.97D-01  1.11D+00  8.61D-01  1.59D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.27D+00  2.80D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.37D+00
 E= -2905.10133790163     Delta-E=       -0.000000000296 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10133790163     IErMin=17 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-11 BMatP= 1.71D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-04 0.355D-03-0.312D-03-0.282D-02-0.283D-02 0.393D-02
 Coeff-Com:  0.167D-01-0.662D-02-0.989D-02-0.188D-01 0.454D-01 0.121D+00
 Coeff-Com: -0.221D-01-0.238D+00-0.121D-01 0.393D+00 0.733D+00
 Coeff:     -0.168D-04 0.355D-03-0.312D-03-0.282D-02-0.283D-02 0.393D-02
 Coeff:      0.167D-01-0.662D-02-0.989D-02-0.188D-01 0.454D-01 0.121D+00
 Coeff:     -0.221D-01-0.238D+00-0.121D-01 0.393D+00 0.733D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.97D-08 MaxDP=4.89D-06 DE=-2.96D-10 OVMax= 6.18D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.73D-08    CP:  9.97D-01  1.11D+00  8.61D-01  1.59D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.27D+00  2.82D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.43D+00  1.21D+00
 E= -2905.10133790172     Delta-E=       -0.000000000091 Rises=F Damp=F
 DIIS: error= 8.64D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10133790172     IErMin=18 ErrMin= 8.64D-08
 ErrMax= 8.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-12 BMatP= 3.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-05-0.489D-04 0.616D-04 0.532D-03 0.243D-03-0.139D-02
 Coeff-Com: -0.317D-02 0.315D-02 0.162D-02 0.149D-02-0.168D-01 0.283D-02
 Coeff-Com:  0.546D-01-0.106D-01-0.766D-01-0.104D+00 0.856D-01 0.106D+01
 Coeff:      0.122D-05-0.489D-04 0.616D-04 0.532D-03 0.243D-03-0.139D-02
 Coeff:     -0.317D-02 0.315D-02 0.162D-02 0.149D-02-0.168D-01 0.283D-02
 Coeff:      0.546D-01-0.106D-01-0.766D-01-0.104D+00 0.856D-01 0.106D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.21D-08 MaxDP=1.83D-06 DE=-9.09D-11 OVMax= 2.44D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.91D-09    CP:  9.97D-01  1.11D+00  8.61D-01  1.59D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.27D+00  2.82D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.45D+00  1.25D+00  1.11D+00
 E= -2905.10133790169     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 7.23D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.10133790172     IErMin=19 ErrMin= 7.23D-08
 ErrMax= 7.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 5.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-05-0.374D-04 0.410D-04 0.322D-03 0.296D-03-0.529D-03
 Coeff-Com: -0.192D-02 0.111D-02 0.924D-03 0.217D-02-0.613D-02-0.203D-01
 Coeff-Com: -0.155D-02 0.431D-01 0.102D-01-0.624D-01-0.152D+00-0.131D+00
 Coeff-Com:  0.132D+01
 Coeff:      0.166D-05-0.374D-04 0.410D-04 0.322D-03 0.296D-03-0.529D-03
 Coeff:     -0.192D-02 0.111D-02 0.924D-03 0.217D-02-0.613D-02-0.203D-01
 Coeff:     -0.155D-02 0.431D-01 0.102D-01-0.624D-01-0.152D+00-0.131D+00
 Coeff:      0.132D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.39D-09 MaxDP=8.28D-07 DE= 2.64D-11 OVMax= 1.77D-06

 Error on total polarization charges =  0.01634
 SCF Done:  E(UBHandHLYP) =  -2905.10133790     A.U. after   19 cycles
            NFock= 19  Conv=0.74D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900694570550D+03 PE=-1.118758018807D+04 EE= 3.225252572239D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 22 17:17:16 2021, MaxMem=  4294967296 cpu:      8896.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.94935771D+02


 **** Warning!!: The largest beta MO coefficient is  0.94305339D+02

 Leave Link  801 at Thu Jul 22 17:17:16 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 22 17:17:17 2021, MaxMem=  4294967296 cpu:        21.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 17:17:17 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 17:32:02 2021, MaxMem=  4294967296 cpu:     14078.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.07D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.29D+01 6.21D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.23D-01 8.02D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.15D-03 3.99D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.80D-05 6.90D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.61D-07 7.26D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.87D-09 5.90D-06.
     33 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.75D-11 5.06D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.44D-13 3.40D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.83D-15 4.16D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.33D-16 1.33D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 3.69D-15 3.49D-09.
      2 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 7.42D-16 1.80D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   872 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 19:05:21 2021, MaxMem=  4294967296 cpu:     89444.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Thu Jul 22 19:05:42 2021, MaxMem=  4294967296 cpu:       307.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 19:05:42 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 19:15:32 2021, MaxMem=  4294967296 cpu:      9439.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.04484534D-02-3.09131055D+00 4.20858274D+00
 Polarizability= 2.47282080D+02-1.50122481D-01 2.03320637D+02
                -1.71723638D-01 1.40376774D+00 2.00321535D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000002617   -0.000007813   -0.000036441
      2        6           0.000001162   -0.000009066   -0.000013972
      3        6          -0.000005155   -0.000016072    0.000007933
      4        1          -0.000001380   -0.000017004   -0.000005680
      5        1          -0.000002492   -0.000015324   -0.000000010
      6        1          -0.000000885   -0.000006682   -0.000003953
      7        6           0.000032878    0.000040166    0.000034691
      8        1           0.000004376    0.000041016    0.000044654
      9        1           0.000020107    0.000020032    0.000019749
     10        1           0.000004561    0.000000758    0.000026449
     11        6          -0.000080345   -0.000009882   -0.000039407
     12        8           0.000025825   -0.000039435    0.000099686
     13        7          -0.000008704    0.000096043   -0.000087468
     14        1          -0.000016818   -0.000070696    0.000016726
     15        1           0.000017124   -0.000042115   -0.000050904
     16       29          -0.000127020   -0.000085489   -0.000037766
     17        1           0.000002308    0.000003730    0.000005702
     18        1          -0.000011224   -0.000006368   -0.000015095
     19        1          -0.000000169    0.000004789   -0.000013089
     20        6          -0.000001826   -0.000002721   -0.000002180
     21        6           0.000012554    0.000013116    0.000009026
     22        1          -0.000008069    0.000029085    0.000004330
     23        6          -0.000013067    0.000007554    0.000018850
     24        1          -0.000015918    0.000053469    0.000029677
     25        8          -0.000017086   -0.000014809   -0.000011245
     26        6          -0.000002152    0.000007128    0.000010516
     27        1           0.000002683    0.000002236   -0.000006241
     28        7           0.000036409    0.000015922    0.000002294
     29        6           0.000049215    0.000006541   -0.000035554
     30        8           0.000096311   -0.000047330   -0.000020851
     31        1           0.000007006    0.000006174   -0.000013724
     32        1           0.000001276    0.000012246    0.000009574
     33       17           0.000009903    0.000021700    0.000080296
     34        1           0.000007097   -0.000024699    0.000025186
     35        1           0.000000182    0.000033887   -0.000035591
     36        8          -0.000024618    0.000004922   -0.000003577
     37        1          -0.000004701    0.000001539   -0.000004751
     38        1          -0.000020426   -0.000040159   -0.000003306
     39        1          -0.000012495    0.000016258    0.000003586
     40        1           0.000046190    0.000017352   -0.000008119
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000127020 RMS     0.000032412
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 19:15:32 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000164516 RMS     0.000035309
 Search for a local minimum.
 Step number  13 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .35309D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  6.43D-06 DEPred=-1.71D-05 R=-3.76D-01
 Trust test=-3.76D-01 RLast= 1.37D-01 DXMaxT set to 5.00D-02
 ITU= -1  0  0  0 -1  0  0  0 -1  0  0 -1  0
     Eigenvalues ---    0.00020   0.00069   0.00092   0.00202   0.00213
     Eigenvalues ---    0.00221   0.00234   0.00279   0.00319   0.00332
     Eigenvalues ---    0.00660   0.00803   0.00840   0.01134   0.01246
     Eigenvalues ---    0.01581   0.01723   0.01974   0.01988   0.02572
     Eigenvalues ---    0.02954   0.03070   0.03469   0.03537   0.03846
     Eigenvalues ---    0.03876   0.04099   0.04258   0.04478   0.04587
     Eigenvalues ---    0.04609   0.04716   0.04721   0.04771   0.04796
     Eigenvalues ---    0.04837   0.04862   0.04893   0.04905   0.04941
     Eigenvalues ---    0.05029   0.05055   0.05078   0.05184   0.05429
     Eigenvalues ---    0.05651   0.05808   0.05842   0.06349   0.07928
     Eigenvalues ---    0.08177   0.09325   0.09386   0.12669   0.12688
     Eigenvalues ---    0.12874   0.13029   0.13175   0.13713   0.13967
     Eigenvalues ---    0.14369   0.14546   0.15205   0.15276   0.15726
     Eigenvalues ---    0.15858   0.16146   0.16210   0.17643   0.17785
     Eigenvalues ---    0.18785   0.19323   0.19460   0.19528   0.21269
     Eigenvalues ---    0.21392   0.23818   0.24730   0.27519   0.27640
     Eigenvalues ---    0.30527   0.30587   0.31371   0.31641   0.31947
     Eigenvalues ---    0.32167   0.34091   0.34350   0.34977   0.35011
     Eigenvalues ---    0.35018   0.35035   0.35192   0.35195   0.35313
     Eigenvalues ---    0.35329   0.35565   0.35679   0.36071   0.36142
     Eigenvalues ---    0.36192   0.36229   0.36952   0.37158   0.46755
     Eigenvalues ---    0.46930   0.47782   0.47833   0.49899   0.50362
     Eigenvalues ---    0.54983   0.55019   0.80565   0.81430
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12
 RFO step:  Lambda=-1.36042568D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC= -6.43D-06 SmlDif=  1.00D-05
 RMS Error=  0.2754964491D-03 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.77215    0.22785
 Iteration  1 RMS(Cart)=  0.01166333 RMS(Int)=  0.00005311
 Iteration  2 RMS(Cart)=  0.00008786 RMS(Int)=  0.00001456
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001456
 ITry= 1 IFail=0 DXMaxC= 6.47D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91918   0.00008   0.00004  -0.00080  -0.00076   2.91841
    R2        2.85305   0.00005  -0.00017   0.00045   0.00023   2.85329
    R3        2.79016  -0.00002  -0.00013  -0.00033  -0.00049   2.78967
    R4        2.05191  -0.00005  -0.00001   0.00023   0.00022   2.05212
    R5        2.88050   0.00000  -0.00009   0.00026   0.00018   2.88068
    R6        2.88317   0.00000   0.00008  -0.00016  -0.00007   2.88310
    R7        2.05564   0.00001  -0.00005   0.00006   0.00002   2.05566
    R8        2.05217   0.00000   0.00001   0.00004   0.00005   2.05222
    R9        2.05079  -0.00001   0.00000  -0.00002  -0.00001   2.05077
   R10        2.04733   0.00000   0.00003  -0.00009  -0.00006   2.04728
   R11        2.05284   0.00002   0.00006   0.00003   0.00008   2.05292
   R12        2.05391  -0.00001  -0.00003  -0.00013  -0.00016   2.05375
   R13        2.04953   0.00000  -0.00001   0.00002   0.00002   2.04955
   R14        2.29884  -0.00005  -0.00001   0.00004   0.00002   2.29887
   R15        2.45036  -0.00002   0.00007  -0.00024  -0.00017   2.45020
   R16        3.81323  -0.00006  -0.00052  -0.00064  -0.00112   3.81211
   R17        1.90402   0.00002  -0.00003   0.00009   0.00006   1.90408
   R18        1.90810  -0.00002  -0.00002   0.00002   0.00000   1.90810
   R19        3.88752  -0.00008   0.00155  -0.00308  -0.00151   3.88602
   R20        3.87498  -0.00004  -0.00047  -0.00143  -0.00191   3.87306
   R21        3.83519  -0.00005   0.00206  -0.00625  -0.00421   3.83098
   R22        4.61709  -0.00003  -0.00294   0.00862   0.00568   4.62277
   R23        2.05554   0.00001   0.00001   0.00003   0.00004   2.05558
   R24        2.05231  -0.00001   0.00000  -0.00002  -0.00002   2.05229
   R25        2.04725   0.00000  -0.00001  -0.00002  -0.00003   2.04721
   R26        2.88067   0.00000   0.00001   0.00012   0.00012   2.88080
   R27        2.05078   0.00000   0.00000  -0.00001  -0.00001   2.05077
   R28        2.88302   0.00001   0.00000  -0.00002  -0.00002   2.88299
   R29        2.91700   0.00008   0.00001  -0.00014  -0.00012   2.91688
   R30        2.05345  -0.00001   0.00002  -0.00003  -0.00001   2.05344
   R31        2.05332   0.00001  -0.00003  -0.00002  -0.00004   2.05327
   R32        2.04953   0.00000   0.00000   0.00003   0.00004   2.04956
   R33        2.45090   0.00002   0.00009  -0.00030  -0.00021   2.45069
   R34        1.81681   0.00000   0.00000   0.00004   0.00004   1.81685
   R35        2.78872   0.00001   0.00004  -0.00006  -0.00001   2.78871
   R36        2.85362   0.00007   0.00012   0.00033   0.00047   2.85409
   R37        2.05251   0.00003   0.00000   0.00019   0.00020   2.05271
   R38        1.90878   0.00002   0.00003   0.00000   0.00003   1.90881
   R39        1.90411   0.00000   0.00001  -0.00003  -0.00002   1.90408
   R40        2.29797   0.00001  -0.00014   0.00042   0.00029   2.29826
   R41        1.81689   0.00000   0.00000   0.00002   0.00002   1.81691
    A1        2.00451   0.00015  -0.00059   0.00455   0.00398   2.00849
    A2        1.96237  -0.00002  -0.00022   0.00126   0.00106   1.96343
    A3        1.89305  -0.00007   0.00049  -0.00116  -0.00068   1.89237
    A4        1.87413  -0.00006   0.00003  -0.00041  -0.00044   1.87369
    A5        1.83755  -0.00004   0.00013  -0.00286  -0.00271   1.83484
    A6        1.88504   0.00003   0.00022  -0.00200  -0.00177   1.88327
    A7        1.97205  -0.00010  -0.00003  -0.00002  -0.00005   1.97199
    A8        1.96344   0.00016  -0.00037   0.00120   0.00082   1.96426
    A9        1.81017  -0.00002   0.00013  -0.00049  -0.00036   1.80981
   A10        1.94897  -0.00002   0.00026  -0.00013   0.00012   1.94909
   A11        1.86896   0.00004   0.00010  -0.00036  -0.00026   1.86870
   A12        1.89056  -0.00006  -0.00007  -0.00032  -0.00039   1.89017
   A13        1.94301   0.00000  -0.00015   0.00003  -0.00011   1.94290
   A14        1.90556   0.00000   0.00011   0.00004   0.00015   1.90571
   A15        1.95365   0.00000  -0.00001   0.00005   0.00004   1.95370
   A16        1.88287   0.00000   0.00001  -0.00013  -0.00012   1.88275
   A17        1.89172   0.00000   0.00003  -0.00005  -0.00002   1.89170
   A18        1.88482   0.00000   0.00000   0.00006   0.00006   1.88488
   A19        1.96826  -0.00001  -0.00025   0.00023  -0.00002   1.96824
   A20        1.94079   0.00002   0.00009   0.00009   0.00018   1.94098
   A21        1.91508  -0.00002   0.00013  -0.00035  -0.00022   1.91487
   A22        1.88377   0.00002  -0.00001   0.00025   0.00024   1.88401
   A23        1.87538   0.00000   0.00010  -0.00065  -0.00054   1.87484
   A24        1.87715   0.00000  -0.00006   0.00042   0.00036   1.87750
   A25        2.13895   0.00004  -0.00003  -0.00070  -0.00079   2.13816
   A26        2.01256  -0.00002  -0.00008   0.00095   0.00090   2.01346
   A27        2.13136  -0.00003   0.00012  -0.00033  -0.00018   2.13117
   A28        2.02469  -0.00002   0.00039  -0.00037   0.00005   2.02474
   A29        1.91071   0.00000  -0.00021  -0.00008  -0.00029   1.91043
   A30        1.92263  -0.00002   0.00014   0.00053   0.00067   1.92330
   A31        1.97229   0.00003  -0.00023  -0.00053  -0.00076   1.97153
   A32        1.85157   0.00003  -0.00015   0.00159   0.00143   1.85301
   A33        1.98326  -0.00005  -0.00095   0.00182   0.00087   1.98413
   A34        1.81699   0.00002   0.00151  -0.00332  -0.00181   1.81518
   A35        1.40571   0.00001  -0.00032   0.00046   0.00007   1.40578
   A36        2.83692   0.00000   0.00157   0.00519   0.00675   2.84367
   A37        1.58967  -0.00003  -0.00055   0.00350   0.00284   1.59251
   A38        1.75973   0.00003  -0.00170  -0.00111  -0.00282   1.75691
   A39        1.78301  -0.00003  -0.00048   0.00021  -0.00023   1.78278
   A40        2.77289  -0.00002  -0.00771   0.01490   0.00719   2.78008
   A41        1.72414  -0.00002   0.00496  -0.01325  -0.00831   1.71583
   A42        1.40212   0.00004  -0.00025   0.00179   0.00158   1.40370
   A43        1.67248  -0.00003  -0.00009  -0.00303  -0.00312   1.66935
   A44        1.77737   0.00004   0.00290  -0.00177   0.00113   1.77850
   A45        1.89173   0.00000  -0.00001  -0.00002  -0.00004   1.89169
   A46        1.94207   0.00002   0.00005   0.00028   0.00033   1.94240
   A47        1.88262   0.00000   0.00001  -0.00001  -0.00001   1.88261
   A48        1.95377   0.00000   0.00001  -0.00005  -0.00003   1.95374
   A49        1.88503   0.00000  -0.00001  -0.00004  -0.00004   1.88498
   A50        1.90643  -0.00001  -0.00005  -0.00017  -0.00021   1.90622
   A51        1.86857   0.00003   0.00003  -0.00004  -0.00002   1.86856
   A52        1.88956  -0.00004   0.00004  -0.00022  -0.00018   1.88939
   A53        1.81011  -0.00002  -0.00008  -0.00028  -0.00037   1.80974
   A54        1.95003  -0.00004  -0.00011  -0.00037  -0.00048   1.94955
   A55        1.97209  -0.00004   0.00007   0.00014   0.00021   1.97231
   A56        1.96359   0.00010   0.00005   0.00073   0.00078   1.96437
   A57        1.94129   0.00002   0.00000   0.00024   0.00024   1.94153
   A58        1.96773   0.00001   0.00018   0.00022   0.00040   1.96813
   A59        1.91532  -0.00001  -0.00006  -0.00031  -0.00037   1.91494
   A60        1.88459   0.00000  -0.00001   0.00008   0.00007   1.88465
   A61        1.87794  -0.00001  -0.00003   0.00001  -0.00001   1.87792
   A62        1.87356  -0.00002  -0.00009  -0.00026  -0.00035   1.87321
   A63        1.93074  -0.00001  -0.00011   0.00007  -0.00003   1.93071
   A64        1.96370  -0.00004  -0.00014   0.00025   0.00011   1.96381
   A65        2.01228   0.00010  -0.00007   0.00171   0.00163   2.01391
   A66        1.89430  -0.00002  -0.00004  -0.00049  -0.00053   1.89377
   A67        1.87276  -0.00003   0.00000  -0.00017  -0.00016   1.87261
   A68        1.87974   0.00004   0.00009  -0.00009   0.00000   1.87974
   A69        1.83265  -0.00004   0.00019  -0.00142  -0.00123   1.83141
   A70        1.97245   0.00000   0.00049  -0.00131  -0.00085   1.97160
   A71        1.79633   0.00002  -0.00097   0.00098   0.00002   1.79635
   A72        2.00025  -0.00005   0.00060  -0.00114  -0.00053   1.99972
   A73        1.92395  -0.00001  -0.00025   0.00050   0.00025   1.92420
   A74        1.90919   0.00003   0.00021   0.00079   0.00102   1.91021
   A75        1.85423   0.00000  -0.00023   0.00034   0.00010   1.85433
   A76        2.01364  -0.00001  -0.00015   0.00052   0.00037   2.01401
   A77        2.13235  -0.00001   0.00000  -0.00035  -0.00036   2.13199
   A78        2.13671   0.00002   0.00014  -0.00019  -0.00004   2.13667
   A79        2.01858  -0.00003  -0.00035   0.00021  -0.00018   2.01839
   A80        1.93138   0.00000   0.00007  -0.00019  -0.00012   1.93126
    D1       -1.35180   0.00003  -0.00241   0.00589   0.00346  -1.34834
    D2        0.87483   0.00005  -0.00240   0.00671   0.00429   0.87912
    D3        2.91384   0.00005  -0.00258   0.00662   0.00401   2.91786
    D4        2.78137   0.00000  -0.00180   0.00179   0.00001   2.78138
    D5       -1.27518   0.00003  -0.00179   0.00261   0.00084  -1.27434
    D6        0.76384   0.00002  -0.00198   0.00252   0.00056   0.76440
    D7        0.69800   0.00002  -0.00226   0.00428   0.00202   0.70002
    D8        2.92463   0.00005  -0.00226   0.00510   0.00284   2.92748
    D9       -1.31954   0.00004  -0.00244   0.00501   0.00257  -1.31697
   D10       -2.25079  -0.00004   0.00178  -0.02461  -0.02282  -2.27362
   D11        0.91748  -0.00001   0.00124  -0.02100  -0.01977   0.89771
   D12       -0.05430   0.00000   0.00109  -0.02001  -0.01890  -0.07320
   D13        3.11398   0.00003   0.00054  -0.01640  -0.01585   3.09813
   D14        1.95137  -0.00001   0.00142  -0.02382  -0.02240   1.92898
   D15       -1.16354   0.00002   0.00087  -0.02021  -0.01934  -1.18288
   D16       -1.71302   0.00008  -0.00221   0.02525   0.02304  -1.68998
   D17        0.31664   0.00010  -0.00243   0.02742   0.02499   0.34163
   D18        2.34070   0.00013  -0.00060   0.02329   0.02270   2.36340
   D19        2.34880  -0.00006  -0.00132   0.01879   0.01747   2.36627
   D20       -1.90473  -0.00004  -0.00154   0.02097   0.01943  -1.88531
   D21        0.11932  -0.00001   0.00029   0.01684   0.01713   0.13646
   D22        0.37502   0.00000  -0.00159   0.02325   0.02167   0.39668
   D23        2.40467   0.00002  -0.00181   0.02543   0.02362   2.42830
   D24       -1.85446   0.00005   0.00002   0.02130   0.02133  -1.83313
   D25       -0.91642   0.00006  -0.00102   0.00314   0.00212  -0.91431
   D26       -2.99334   0.00006  -0.00101   0.00326   0.00224  -2.99110
   D27        1.20391   0.00006  -0.00109   0.00313   0.00204   1.20595
   D28        3.13256  -0.00006  -0.00070   0.00163   0.00093   3.13349
   D29        1.05564  -0.00006  -0.00069   0.00174   0.00105   1.05670
   D30       -1.03029  -0.00006  -0.00077   0.00162   0.00085  -1.02944
   D31        1.06571   0.00000  -0.00083   0.00232   0.00150   1.06720
   D32       -1.01121   0.00000  -0.00082   0.00244   0.00162  -1.00959
   D33       -3.09714   0.00000  -0.00089   0.00231   0.00142  -3.09572
   D34        0.90704   0.00004  -0.00075   0.00172   0.00097   0.90801
   D35       -1.21175   0.00001  -0.00063   0.00116   0.00053  -1.21122
   D36        2.99689   0.00001  -0.00069   0.00081   0.00012   2.99701
   D37       -3.13734   0.00002  -0.00089   0.00257   0.00168  -3.13566
   D38        1.02705  -0.00001  -0.00077   0.00202   0.00125   1.02830
   D39       -1.04749  -0.00001  -0.00083   0.00167   0.00083  -1.04666
   D40       -1.08343   0.00001  -0.00066   0.00185   0.00119  -1.08224
   D41        3.08096  -0.00002  -0.00053   0.00129   0.00076   3.08172
   D42        1.00642  -0.00001  -0.00060   0.00094   0.00034   1.00676
   D43       -0.04219   0.00001  -0.00204   0.01284   0.01079  -0.03140
   D44        3.07092  -0.00002  -0.00145   0.00901   0.00755   3.07847
   D45        3.11712  -0.00003   0.00037  -0.00397  -0.00359   3.11353
   D46        0.00209   0.00000  -0.00017  -0.00037  -0.00055   0.00154
   D47        0.08768  -0.00001   0.00162  -0.00127   0.00036   0.08804
   D48       -1.66614   0.00002   0.00366  -0.00563  -0.00199  -1.66813
   D49       -2.71368   0.00000   0.00965  -0.01583  -0.00622  -2.71990
   D50        1.78461  -0.00004   0.00690  -0.01466  -0.00776   1.77684
   D51       -0.11431   0.00001  -0.00093  -0.00977  -0.01070  -0.12502
   D52        2.72077   0.00001   0.00056  -0.00430  -0.00376   2.71701
   D53        1.06872  -0.00002   0.00543  -0.01623  -0.01078   1.05794
   D54       -1.85281  -0.00003   0.00156  -0.01058  -0.00902  -1.86183
   D55       -2.30524   0.00003   0.00033  -0.01072  -0.01039  -2.31563
   D56        0.52984   0.00003   0.00183  -0.00526  -0.00345   0.52639
   D57       -1.12220   0.00001   0.00669  -0.01718  -0.01047  -1.13267
   D58        2.23945   0.00000   0.00283  -0.01154  -0.00871   2.23074
   D59        1.97169   0.00001   0.00007  -0.01150  -0.01144   1.96026
   D60       -1.47641   0.00001   0.00156  -0.00604  -0.00449  -1.48091
   D61       -3.12846  -0.00002   0.00643  -0.01796  -0.01151  -3.13997
   D62        0.23320  -0.00003   0.00256  -0.01232  -0.00976   0.22344
   D63       -0.89435  -0.00002   0.00617  -0.01201  -0.00584  -0.90020
   D64       -2.96921  -0.00003   0.00682  -0.01256  -0.00573  -2.97494
   D65        1.30901  -0.00001   0.00742  -0.01304  -0.00562   1.30339
   D66       -2.59023   0.00001   0.00790  -0.01746  -0.00957  -2.59980
   D67        1.61810   0.00000   0.00855  -0.01801  -0.00946   1.60864
   D68       -0.38686   0.00002   0.00914  -0.01849  -0.00935  -0.39621
   D69        0.17838   0.00000  -0.00008  -0.00187  -0.00196   0.17643
   D70       -1.89647  -0.00001   0.00057  -0.00242  -0.00185  -1.89832
   D71        2.38175   0.00000   0.00117  -0.00290  -0.00173   2.38002
   D72        1.94214   0.00004   0.00287  -0.00308  -0.00022   1.94192
   D73       -0.13271   0.00004   0.00352  -0.00363  -0.00011  -0.13282
   D74       -2.13767   0.00005   0.00411  -0.00411   0.00000  -2.13767
   D75        2.74820   0.00001   0.00186   0.00860   0.01048   2.75868
   D76        1.59681   0.00003  -0.00378   0.01420   0.01039   1.60720
   D77       -0.12666   0.00001  -0.00043   0.00562   0.00519  -0.12147
   D78       -1.76703   0.00004   0.00016   0.00812   0.00828  -1.75875
   D79       -1.06637  -0.00001  -0.00071  -0.00196  -0.00267  -1.06904
   D80       -3.13237   0.00004  -0.00071  -0.00146  -0.00217  -3.13454
   D81        0.91547  -0.00003  -0.00075  -0.00226  -0.00301   0.91246
   D82        3.09706  -0.00001  -0.00073  -0.00210  -0.00283   3.09423
   D83        1.03106   0.00004  -0.00074  -0.00160  -0.00233   1.02873
   D84       -1.20429  -0.00003  -0.00078  -0.00240  -0.00317  -1.20746
   D85        1.01021   0.00000  -0.00070  -0.00192  -0.00261   1.00759
   D86       -1.05579   0.00004  -0.00070  -0.00141  -0.00212  -1.05790
   D87        2.99205  -0.00003  -0.00074  -0.00221  -0.00295   2.98909
   D88       -3.08028   0.00001  -0.00088  -0.00174  -0.00261  -3.08290
   D89        1.08306  -0.00002  -0.00099  -0.00217  -0.00316   1.07990
   D90       -1.00430   0.00001  -0.00095  -0.00177  -0.00272  -1.00702
   D91       -1.02685   0.00000  -0.00089  -0.00214  -0.00303  -1.02988
   D92        3.13649  -0.00003  -0.00100  -0.00258  -0.00357   3.13292
   D93        1.04913   0.00000  -0.00096  -0.00218  -0.00314   1.04600
   D94        1.21303   0.00000  -0.00083  -0.00166  -0.00249   1.21054
   D95       -0.90681  -0.00003  -0.00094  -0.00209  -0.00304  -0.90985
   D96       -2.99417  -0.00001  -0.00090  -0.00170  -0.00260  -2.99677
   D97       -0.75975  -0.00002  -0.00143  -0.00281  -0.00424  -0.76398
   D98       -2.91523  -0.00002  -0.00126  -0.00418  -0.00544  -2.92067
   D99        1.31867  -0.00001  -0.00143  -0.00309  -0.00452   1.31415
   D100      -2.77680  -0.00002  -0.00145  -0.00266  -0.00410  -2.78090
   D101       1.35090  -0.00003  -0.00128  -0.00402  -0.00530   1.34560
   D102      -0.69839  -0.00002  -0.00144  -0.00294  -0.00438  -0.70277
   D103       1.27812  -0.00002  -0.00140  -0.00288  -0.00428   1.27383
   D104      -0.87737  -0.00002  -0.00123  -0.00425  -0.00548  -0.88285
   D105      -2.92665  -0.00002  -0.00140  -0.00316  -0.00456  -2.93122
   D106      -3.10785   0.00002   0.00019   0.00078   0.00098  -3.10688
   D107       0.00119   0.00000   0.00002  -0.00026  -0.00024   0.00095
   D108      -2.42568  -0.00006   0.00064  -0.00335  -0.00272  -2.42840
   D109      -0.42638  -0.00004  -0.00044  -0.00260  -0.00304  -0.42943
   D110       1.60636  -0.00003  -0.00074  -0.00144  -0.00217   1.60419
   D111      -0.19435   0.00001   0.00044  -0.00108  -0.00064  -0.19498
   D112       1.80495   0.00003  -0.00063  -0.00033  -0.00096   1.80399
   D113      -2.44549   0.00004  -0.00093   0.00084  -0.00009  -2.44558
   D114       1.77060  -0.00003   0.00071  -0.00283  -0.00213   1.76848
   D115      -2.51328  -0.00001  -0.00037  -0.00208  -0.00245  -2.51573
   D116      -0.48054   0.00000  -0.00067  -0.00092  -0.00158  -0.48212
   D117      -0.86968  -0.00002  -0.00142   0.00704   0.00561  -0.86406
   D118       2.30456  -0.00001  -0.00125   0.00808   0.00684   2.31140
   D119      -3.07247  -0.00001  -0.00119   0.00558   0.00440  -3.06807
   D120       0.10177   0.00000  -0.00101   0.00663   0.00562   0.10739
   D121       1.21398  -0.00002  -0.00138   0.00642   0.00504   1.21901
   D122      -1.89497  -0.00001  -0.00121   0.00746   0.00626  -1.88871
   D123      -3.05984   0.00001   0.00112  -0.00750  -0.00638  -3.06622
   D124       0.04690  -0.00001   0.00094  -0.00861  -0.00767   0.03923
         Item               Value     Threshold  Converged?
 Maximum Force            0.000165     0.000450     YES
 RMS     Force            0.000035     0.000300     YES
 Maximum Displacement     0.064729     0.001800     NO 
 RMS     Displacement     0.011658     0.001200     NO 
 Predicted change in Energy=-7.671431D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 19:15:32 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.806827   -0.390061    0.888547
      2          6           0        4.083124    0.479482    0.886623
      3          6           0        5.359722   -0.336614    1.054093
      4          1           0        5.302166   -0.985923    1.922685
      5          1           0        6.197921    0.337655    1.197241
      6          1           0        5.566582   -0.947684    0.183750
      7          6           0        4.159749    1.403200   -0.325211
      8          1           0        3.260500    1.998094   -0.457995
      9          1           0        4.326372    0.839528   -1.239345
     10          1           0        4.990013    2.091258   -0.208839
     11          6           0        2.535288   -1.130983   -0.398730
     12          8           0        1.453068   -1.102606   -0.953603
     13          7           0        1.594447    0.386973    1.213526
     14          1           0        1.383372    0.285488    2.193525
     15          1           0        1.760314    1.371398    1.062090
     16         29           0        0.008803   -0.046277   -0.022101
     17          1           0       -3.987039    1.142576    1.720866
     18          1           0       -5.253268   -0.963711    1.969172
     19          1           0       -5.551930   -0.997351    0.235697
     20          6           0       -5.344449   -0.349051    1.078478
     21          6           0       -4.092545    0.491804    0.855651
     22          1           0       -4.381743    0.765186   -1.277686
     23          6           0       -4.214610    1.366629   -0.388247
     24          1           0       -3.334271    1.980227   -0.558772
     25          8           0       -3.513011   -1.848547   -0.825338
     26          6           0       -2.794791   -0.343806    0.866616
     27          1           0       -6.197079    0.308565    1.213630
     28          7           0       -1.597663    0.475004    1.138991
     29          6           0       -2.522089   -1.132973   -0.391921
     30          8           0       -1.437608   -1.128320   -0.942366
     31          1           0       -3.255949   -2.344083   -1.608104
     32          1           0       -5.060292    2.037391   -0.282322
     33         17           0        0.023252    2.008476   -1.349502
     34          1           0        3.977589    1.093753    1.778170
     35          1           0        2.919634   -1.163547    1.642373
     36          8           0        3.526513   -1.830062   -0.856881
     37          1           0        3.272873   -2.291416   -1.661392
     38          1           0       -2.871200   -1.089004    1.653235
     39          1           0       -1.764142    1.435949    0.875990
     40          1           0       -1.414090    0.481656    2.129701
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544358   0.000000
     3  C    2.558815   1.524389   0.000000
     4  H    2.766081   2.169538   1.085986   0.000000
     5  H    3.482008   2.142186   1.085223   1.755137   0.000000
     6  H    2.902400   2.175196   1.083372   1.759339   1.754380
     7  C    2.553309   1.525670   2.523760   3.473623   2.758150
     8  H    2.778898   2.188811   3.484825   4.329017   3.758365
     9  H    2.889434   2.169917   2.776865   3.779269   3.113120
    10  H    3.482456   2.149490   2.761566   3.756311   2.551710
    11  C    1.509895   2.577116   3.274010   3.614640   4.256630
    12  O    2.394556   3.578635   4.458647   4.806475   5.405008
    13  N    1.476232   2.511760   3.837485   4.016831   4.603767
    14  H    2.045864   3.005710   4.182903   4.128775   4.916827
    15  H    2.056221   2.494344   3.984107   4.340771   4.558426
    16  Cu   2.962500   4.207409   5.465786   5.717063   6.319760
    17  H    7.014153   8.140220   9.486544   9.532080  10.230126
    18  H    8.152421   9.509098  10.670809  10.555559  11.550721
    19  H    8.406178   9.769289  10.962230  10.984418  11.864476
    20  C    8.153592   9.465855  10.704206  10.699004  11.563389
    21  C    6.955581   8.175737   9.490574   9.569891  10.297288
    22  H    7.596229   8.741844  10.077068  10.348277  10.873699
    23  C    7.349609   8.441844   9.831033  10.071938  10.582692
    24  H    6.739887   7.704489   9.140820   9.462753   9.830783
    25  O    6.708572   8.127225   9.194759   9.273785  10.157386
    26  C    5.601852   6.927043   8.156671   8.190745   9.024553
    27  H    9.036818  10.286822  11.575895  11.593579  12.395044
    28  N    4.495619   5.686392   7.005079   7.096204   7.797011
    29  C    5.530720   6.918347   8.052831   8.160759   8.984807
    30  O    4.681079   6.033963   7.128558   7.324844   8.064012
    31  H    6.841690   8.249737   9.238344   9.356943  10.219458
    32  H    8.315950   9.348560  10.770265  11.017396  11.481532
    33  Cl   4.302340   4.880639   6.305127   6.894966   6.885062
    34  H    2.088975   1.087807   2.116726   2.469907   2.416410
    35  H    1.085937   2.150444   2.642711   2.405531   3.633031
    36  O    2.374462   2.946797   3.040208   3.404629   4.006848
    37  H    3.214737   3.850553   3.943355   4.320642   4.862067
    38  H    5.771764   7.170109   8.286926   8.178456   9.191966
    39  H    4.922218   5.924986   7.343237   7.542793   8.043873
    40  H    4.485142   5.636010   6.907317   6.877844   7.670263
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786553   0.000000
     8  H    3.795716   1.086361   0.000000
     9  H    2.599508   1.086798   1.757517   0.000000
    10  H    3.117968   1.084576   1.749849   1.751910   0.000000
    11  C    3.092187   3.011039   3.212564   2.792405   4.055190
    12  O    4.270664   3.741666   3.623090   3.479858   4.823424
    13  N    4.315044   3.159304   2.857521   3.699297   4.056794
    14  H    4.801995   3.911724   3.672491   4.555525   4.694680
    15  H    4.542829   2.771805   2.225750   3.487713   3.544632
    16  Cu   5.634165   4.407177   3.865616   4.572498   5.423686
    17  H    9.899675   8.403838   7.616177   8.829920   9.230992
    18  H   10.966182   9.973532   9.335292  10.262346  10.908775
    19  H   11.118744  10.019679   9.333425  10.155330  10.994074
    20  C   10.964009   9.765782   9.050689  10.015478  10.696419
    21  C    9.788887   8.386026   7.619832   8.682631   9.283547
    22  H   10.199945   8.618083   7.784332   8.708517   9.525267
    23  C   10.067519   8.374676   7.502059   8.599453   9.234845
    24  H    9.399424   7.519830   6.595564   7.774948   8.332375
    25  O    9.179805   8.348366   7.798207   8.297775   9.391674
    26  C    8.410917   7.268982   6.626133   7.519728   8.227351
    27  H   11.875290  10.527589   9.751647  10.818596  11.417199
    28  N    7.366338   6.012755   5.335908   6.394025   6.915663
    29  C    8.111247   7.147278   6.576190   7.177068   8.176849
    30  O    7.096438   6.174129   5.664035   6.097875   7.226205
    31  H    9.110308   8.407170   7.914629   8.231825   9.467104
    32  H   11.048002   9.241926   8.322739   9.511059  10.050718
    33  Cl   6.466703   4.304200   3.357777   4.460428   5.096732
    34  H    3.038839   2.133812   2.516443   3.048225   2.442995
    35  H    3.029936   3.463735   3.810998   3.780941   4.278692
    36  O    2.454258   3.337310   3.858063   2.812963   4.235391
    37  H    3.235933   4.027668   4.455133   3.330284   4.926084
    38  H    8.565951   7.717485   7.182284   7.993203   8.682169
    39  H    7.739535   6.044538   5.229010   6.474930   6.872036
    40  H    7.386442   6.159831   5.554057   6.665692   7.005150
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216507   0.000000
    13  N    2.405981   2.633493   0.000000
    14  H    3.170661   3.440360   1.007596   0.000000
    15  H    2.999415   3.205949   1.009721   1.612895   0.000000
    16  Cu   2.775169   2.017282   2.056391   2.628404   2.500612
    17  H    7.225130   6.464393   5.655202   5.458875   5.789508
    18  H    8.142269   7.316887   7.020438   6.756909   7.447540
    19  H    8.113165   7.106019   7.344604   7.319643   7.730641
    20  C    8.055049   7.134664   6.979129   6.849054   7.310120
    21  C    6.937945   6.047261   5.699205   5.640757   5.922183
    22  H    7.225880   6.135038   6.485679   6.746552   6.600523
    23  C    7.197174   6.208005   6.104961   6.258739   6.148432
    24  H    6.645070   5.707745   5.474646   5.718691   5.380767
    25  O    6.105638   5.023426   5.936383   6.135324   6.460524
    26  C    5.534482   4.683297   4.463159   4.428741   4.871253
    27  H    8.995901   8.075459   7.791920   7.643557   8.029487
    28  N    4.693087   4.021785   3.194193   3.167732   3.476412
    29  C    5.057383   4.014758   4.672640   4.893791   5.169622
    30  O    4.009919   2.890811   4.017131   4.448662   4.526934
    31  H    6.039257   4.913702   6.240721   6.549070   6.789522
    32  H    8.230735   7.261822   7.017620   7.121783   6.983671
    33  Cl   4.131646   3.446729   3.415705   4.167932   3.039577
    34  H    3.430536   4.319697   2.549064   2.748777   2.346522
    35  H    2.077230   2.982217   2.084261   2.182561   2.847226
    36  O    1.296588   2.199483   3.596486   4.286442   4.129316
    37  H    1.866802   2.286028   4.272708   5.007098   4.808470
    38  H    5.782944   5.049265   4.723754   4.503612   5.277684
    39  H    5.167122   4.487996   3.534741   3.600875   3.529955
    40  H    4.958948   4.498582   3.146368   2.805058   3.465296
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.518634   0.000000
    18  H    5.700548   2.470108   0.000000
    19  H    5.647367   3.038733   1.759337   0.000000
    20  C    5.473596   2.116643   1.086028   1.083338   0.000000
    21  C    4.228598   1.087765   2.169269   2.175254   1.524451
    22  H    4.638088   3.047873   3.780308   2.601192   2.778459
    23  C    4.468511   2.133154   3.473718   2.786778   2.524159
    24  H    3.945995   2.514858   4.328951   3.796731   3.485246
    25  O    4.036897   3.956598   3.408917   2.451024   3.037625
    26  C    2.956092   2.088188   2.764782   2.902929   2.558450
    27  H    6.337658   2.416017   1.755081   1.754420   1.085221
    28  N    2.049537   2.548204   4.015289   4.315089   3.836813
    29  C    2.779045   3.433375   3.614242   3.097133   3.277548
    30  O    2.027267   4.330054   4.802439   4.281662   4.467044
    31  H    4.295803   4.875789   4.323380   3.238027   3.944579
    32  H    5.486813   2.442402   3.756737   3.117646   2.761816
    33  Cl   2.446266   5.124390   6.905734   6.529205   6.345490
    34  H    4.504653   7.964983   9.459300   9.877432   9.458945
    35  H    3.534360   7.281929   8.181874   8.589165   8.323247
    36  O    4.031505   8.481439   9.264000   9.181790   9.199618
    37  H    4.287432   8.714257   9.361564   9.118700   9.248670
    38  H    3.491196   2.495920   2.406192   3.033830   2.644775
    39  H    2.479293   2.396070   4.373490   4.547336   4.005724
    40  H    2.633171   2.687755   4.105380   4.785022   4.152453
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170138   0.000000
    23  C    1.525615   1.086632   0.000000
    24  H    2.188830   1.757943   1.086545   0.000000
    25  O    2.939188   2.791221   3.319736   3.842202   0.000000
    26  C    1.543544   2.888998   2.552676   2.779190   2.375456
    27  H    2.142612   3.116183   2.759654   3.759193   4.001842
    28  N    2.510976   3.698058   3.158459   2.857254   3.595279
    29  C    2.581214   2.801053   3.018717   3.221722   1.296851
    30  O    3.592542   3.516495   3.774065   3.661631   2.199936
    31  H    3.848667   3.323273   4.021998   4.450493   0.961436
    32  H    2.149502   1.752052   1.084583   1.748955   4.217756
    33  Cl   4.909459   4.577654   4.392660   3.449495   5.258948
    34  H    8.144964   8.906438   8.478204   7.727251   8.458396
    35  H    7.247743   8.096719   7.837260   7.337552   6.923708
    36  O    8.147016   8.333841   8.388292   7.853504   7.039619
    37  H    8.266269   8.251254   8.429982   7.944624   6.851521
    38  H    2.150994   3.782863   3.464467   3.811507   2.670608
    39  H    2.512625   3.455442   2.758242   2.195469   4.091573
    40  H    2.966046   4.527432   3.868611   3.627767   4.309010
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481604   0.000000
    28  N    1.475721   4.603031   0.000000
    29  C    1.510320   4.261616   2.404962   0.000000
    30  O    2.393705   5.418997   2.632169   1.216188   0.000000
    31  H    3.215278   4.863021   4.271263   1.866665   2.286405
    32  H    3.481760   2.553232   4.055981   4.062720   4.856051
    33  Cl   4.287864   6.939154   3.342380   4.155048   3.484159
    34  H    6.983025  10.220522   5.645780   7.205097   6.454710
    35  H    5.824811   9.244749   4.831585   5.809616   5.066327
    36  O    6.718503  10.169021   5.962719   6.106367   5.014204
    37  H    6.855695  10.232577   6.262375   6.044430   4.904938
    38  H    1.086245   3.634270   2.081457   2.075204   2.965447
    39  H    2.056661   4.586494   1.010099   2.963350   3.160462
    40  H    2.045264   4.873000   1.007596   3.192690   3.468454
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.920434   0.000000
    33  Cl   5.455713   5.194433   0.000000
    34  H    8.695380   9.317691   5.124044   0.000000
    35  H    7.077929   8.810771   5.234699   2.496620   0.000000
    36  O    6.843270   9.435070   5.220142   3.961775   2.656843
    37  H    6.529251   9.491156   5.398739   4.877149   3.508807
    38  H    3.515620   4.279352   5.195062   7.189294   5.791324
    39  H    4.762862   3.545141   2.911251   5.822241   5.411328
    40  H    5.034722   4.640362   4.062264   5.437687   4.661046
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961467   0.000000
    38  H    6.912350   7.083938   0.000000
    39  H    6.454510   6.760405   2.864450   0.000000
    40  H    6.218784   6.635506   2.194804   1.614002   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.83D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.804609   -0.343754    0.888456
      2          6           0        4.080752    0.525372    0.854995
      3          6           0        5.357715   -0.284342    1.048614
      4          1           0        5.301443   -0.903499    1.939032
      5          1           0        6.195990    0.394545    1.167427
      6          1           0        5.563506   -0.924863    0.199452
      7          6           0        4.155581    1.407013   -0.387895
      8          1           0        3.256051    1.996892   -0.539777
      9          1           0        4.321068    0.812356   -1.282393
     10          1           0        4.985883    2.098761   -0.296304
     11          6           0        2.531461   -1.128405   -0.372296
     12          8           0        1.448487   -1.119203   -0.926348
     13          7           0        1.592534    0.443811    1.188249
     14          1           0        1.382799    0.375954    2.171436
     15          1           0        1.758026    1.422486    1.002929
     16         29           0        0.005299   -0.031745   -0.029650
     17          1           0       -3.988392    1.215656    1.676948
     18          1           0       -5.253922   -0.881040    1.999029
     19          1           0       -5.554917   -0.974125    0.268132
     20          6           0       -5.346411   -0.297288    1.087912
     21          6           0       -4.094954    0.535593    0.834694
     22          1           0       -4.387078    0.735643   -1.306367
     23          6           0       -4.218849    1.367246   -0.438296
     24          1           0       -3.338846    1.974748   -0.630948
     25          8           0       -3.517285   -1.860936   -0.765860
     26          6           0       -2.797042   -0.298986    0.872541
     27          1           0       -6.198971    0.364468    1.201595
     28          7           0       -1.599689    0.528831    1.115063
     29          6           0       -2.525903   -1.130799   -0.358571
     30          8           0       -1.442166   -1.144882   -0.910321
     31          1           0       -3.261193   -2.382983   -1.531526
     32          1           0       -5.064503    2.041138   -0.354282
     33         17           0        0.017602    1.976297   -1.426730
     34          1           0        3.976313    1.169833    1.725103
     35          1           0        2.918566   -1.090929    1.668201
     36          8           0        3.522187   -1.842654   -0.807554
     37          1           0        3.267541   -2.331349   -1.595432
     38          1           0       -2.872261   -1.016790    1.684346
     39          1           0       -1.766688    1.480174    0.819501
     40          1           0       -1.414780    0.569466    2.104714
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7302239      0.1662312      0.1580355
 Leave Link  202 at Thu Jul 22 19:15:33 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2156.1054987694 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2757
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     184
 GePol: Fraction of low-weight points (<1% of avg)   =       6.67%
 GePol: Cavity surface area                          =    366.868 Ang**2
 GePol: Cavity volume                                =    401.380 Ang**3
 Leave Link  301 at Thu Jul 22 19:15:33 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.00D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   585   587   587   587   587 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 22 19:15:33 2021, MaxMem=  4294967296 cpu:        13.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 19:15:34 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.002452   -0.000009    0.000117 Ang=   0.28 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75432074743    
 Leave Link  401 at Thu Jul 22 19:15:39 2021, MaxMem=  4294967296 cpu:        84.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22803147.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.66D-15 for   2756.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.50D-15 for   2171    991.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for   2756.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.68D-12 for   2335   2288.
 E= -2905.10081855926    
 DIIS: error= 3.55D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10081855926     IErMin= 1 ErrMin= 3.55D-04
 ErrMax= 3.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 1.41D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 RMSDP=5.96D-04 MaxDP=1.44D-01              OVMax= 2.96D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.29D-04    CP:  9.89D-01
 E= -2905.10132035472     Delta-E=       -0.000501795459 Rises=F Damp=F
 DIIS: error= 7.79D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10132035472     IErMin= 2 ErrMin= 7.79D-05
 ErrMax= 7.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-05 BMatP= 1.41D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D+00 0.111D+01
 Coeff:     -0.107D+00 0.111D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.09D-05 MaxDP=1.09D-02 DE=-5.02D-04 OVMax= 7.48D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.73D-05    CP:  9.88D-01  1.08D+00
 E= -2905.10133744705     Delta-E=       -0.000017092325 Rises=F Damp=F
 DIIS: error= 6.80D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10133744705     IErMin= 3 ErrMin= 6.80D-05
 ErrMax= 6.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 4.20D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.608D-01 0.479D+00 0.582D+00
 Coeff:     -0.608D-01 0.479D+00 0.582D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.86D-06 MaxDP=1.09D-03 DE=-1.71D-05 OVMax= 3.94D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.59D-06    CP:  9.88D-01  1.08D+00  1.02D+00
 E= -2905.10134051031     Delta-E=       -0.000003063265 Rises=F Damp=F
 DIIS: error= 3.48D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10134051031     IErMin= 4 ErrMin= 3.48D-05
 ErrMax= 3.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-06 BMatP= 1.86D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.853D-02 0.183D-01 0.281D+00 0.710D+00
 Coeff:     -0.853D-02 0.183D-01 0.281D+00 0.710D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.49D-06 MaxDP=6.67D-04 DE=-3.06D-06 OVMax= 3.01D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.45D-06    CP:  9.88D-01  1.08D+00  1.08D+00  9.86D-01
 E= -2905.10134116869     Delta-E=       -0.000000658379 Rises=F Damp=F
 DIIS: error= 2.99D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10134116869     IErMin= 5 ErrMin= 2.99D-05
 ErrMax= 2.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-07 BMatP= 3.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.281D-02-0.509D-01 0.864D-01 0.385D+00 0.577D+00
 Coeff:      0.281D-02-0.509D-01 0.864D-01 0.385D+00 0.577D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.37D-06 MaxDP=1.15D-04 DE=-6.58D-07 OVMax= 2.38D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.15D-06    CP:  9.88D-01  1.08D+00  1.10D+00  1.01D+00  9.93D-01
 E= -2905.10134140162     Delta-E=       -0.000000232934 Rises=F Damp=F
 DIIS: error= 2.78D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10134140162     IErMin= 6 ErrMin= 2.78D-05
 ErrMax= 2.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 7.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.211D-02-0.185D-01-0.205D-01 0.725D-03 0.160D+00 0.876D+00
 Coeff:      0.211D-02-0.185D-01-0.205D-01 0.725D-03 0.160D+00 0.876D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.95D-07 MaxDP=1.61D-04 DE=-2.33D-07 OVMax= 3.11D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.11D-07    CP:  9.88D-01  1.08D+00  1.11D+00  1.03D+00  1.07D+00
                    CP:  1.10D+00
 E= -2905.10134161241     Delta-E=       -0.000000210790 Rises=F Damp=F
 DIIS: error= 2.54D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10134161241     IErMin= 7 ErrMin= 2.54D-05
 ErrMax= 2.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.605D-03 0.191D-01-0.507D-01-0.192D+00-0.249D+00 0.321D+00
 Coeff-Com:  0.115D+01
 Coeff:     -0.605D-03 0.191D-01-0.507D-01-0.192D+00-0.249D+00 0.321D+00
 Coeff:      0.115D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=1.24D-04 DE=-2.11D-07 OVMax= 4.83D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.03D-07    CP:  9.88D-01  1.08D+00  1.11D+00  1.04D+00  1.19D+00
                    CP:  1.65D+00  1.53D+00
 E= -2905.10134189194     Delta-E=       -0.000000279530 Rises=F Damp=F
 DIIS: error= 2.10D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10134189194     IErMin= 8 ErrMin= 2.10D-05
 ErrMax= 2.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-08 BMatP= 1.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.281D-02 0.325D-01 0.102D-02-0.927D-01-0.292D+00-0.862D+00
 Coeff-Com:  0.569D+00 0.165D+01
 Coeff:     -0.281D-02 0.325D-01 0.102D-02-0.927D-01-0.292D+00-0.862D+00
 Coeff:      0.569D+00 0.165D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.87D-06 MaxDP=2.35D-04 DE=-2.80D-07 OVMax= 9.27D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.76D-07    CP:  9.88D-01  1.08D+00  1.10D+00  1.05D+00  1.35D+00
                    CP:  2.37D+00  2.80D+00  2.36D+00
 E= -2905.10134228619     Delta-E=       -0.000000394250 Rises=F Damp=F
 DIIS: error= 1.30D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10134228619     IErMin= 9 ErrMin= 1.30D-05
 ErrMax= 1.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-08 BMatP= 8.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.525D-03-0.470D-02 0.443D-01 0.125D+00 0.119D+00-0.629D+00
 Coeff-Com: -0.755D+00 0.521D+00 0.158D+01
 Coeff:     -0.525D-03-0.470D-02 0.443D-01 0.125D+00 0.119D+00-0.629D+00
 Coeff:     -0.755D+00 0.521D+00 0.158D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.23D-06 MaxDP=2.80D-04 DE=-3.94D-07 OVMax= 1.08D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.52D-06    CP:  9.88D-01  1.08D+00  1.10D+00  1.05D+00  1.48D+00
                    CP:  2.87D+00  3.00D+00  3.00D+00  2.13D+00
 E= -2905.10134251468     Delta-E=       -0.000000228489 Rises=F Damp=F
 DIIS: error= 3.28D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10134251468     IErMin=10 ErrMin= 3.28D-06
 ErrMax= 3.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-09 BMatP= 3.52D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.681D-03-0.120D-01 0.149D-01 0.685D-01 0.123D+00 0.265D-01
 Coeff-Com: -0.415D+00-0.297D+00 0.552D+00 0.939D+00
 Coeff:      0.681D-03-0.120D-01 0.149D-01 0.685D-01 0.123D+00 0.265D-01
 Coeff:     -0.415D+00-0.297D+00 0.552D+00 0.939D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.70D-07 MaxDP=9.06D-05 DE=-2.28D-07 OVMax= 3.48D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.90D-07    CP:  9.88D-01  1.08D+00  1.11D+00  1.05D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.61D+00  1.36D+00
 E= -2905.10134253389     Delta-E=       -0.000000019202 Rises=F Damp=F
 DIIS: error= 1.41D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10134253389     IErMin=11 ErrMin= 1.41D-06
 ErrMax= 1.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-10 BMatP= 5.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-03-0.135D-02-0.127D-02-0.167D-02 0.720D-02 0.480D-01
 Coeff-Com:  0.216D-01-0.842D-01-0.686D-01 0.124D+00 0.956D+00
 Coeff:      0.142D-03-0.135D-02-0.127D-02-0.167D-02 0.720D-02 0.480D-01
 Coeff:      0.216D-01-0.842D-01-0.686D-01 0.124D+00 0.956D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.44D-07 MaxDP=2.73D-05 DE=-1.92D-08 OVMax= 3.06D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.29D-08    CP:  9.88D-01  1.08D+00  1.11D+00  1.05D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.69D+00  1.39D+00
                    CP:  1.19D+00
 E= -2905.10134253468     Delta-E=       -0.000000000794 Rises=F Damp=F
 DIIS: error= 1.29D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10134253468     IErMin=12 ErrMin= 1.29D-06
 ErrMax= 1.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-10 BMatP= 5.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.744D-04 0.161D-02-0.251D-02-0.115D-01-0.168D-01 0.348D-02
 Coeff-Com:  0.763D-01 0.259D-01-0.107D+00-0.120D+00 0.253D+00 0.897D+00
 Coeff:     -0.744D-04 0.161D-02-0.251D-02-0.115D-01-0.168D-01 0.348D-02
 Coeff:      0.763D-01 0.259D-01-0.107D+00-0.120D+00 0.253D+00 0.897D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.13D-08 MaxDP=2.12D-05 DE=-7.94D-10 OVMax= 1.18D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.86D-08    CP:  9.88D-01  1.08D+00  1.11D+00  1.05D+00  1.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.70D+00  1.41D+00
                    CP:  1.24D+00  1.46D+00
 E= -2905.10134253505     Delta-E=       -0.000000000367 Rises=F Damp=F
 DIIS: error= 1.16D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10134253505     IErMin=13 ErrMin= 1.16D-06
 ErrMax= 1.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 3.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.793D-04 0.109D-02-0.451D-03-0.357D-02-0.831D-02-0.172D-01
 Coeff-Com:  0.203D-01 0.406D-01-0.147D-01-0.874D-01-0.267D+00 0.340D+00
 Coeff-Com:  0.997D+00
 Coeff:     -0.793D-04 0.109D-02-0.451D-03-0.357D-02-0.831D-02-0.172D-01
 Coeff:      0.203D-01 0.406D-01-0.147D-01-0.874D-01-0.267D+00 0.340D+00
 Coeff:      0.997D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.53D-08 MaxDP=9.97D-06 DE=-3.67D-10 OVMax= 1.35D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.99D-08    CP:  9.88D-01  1.08D+00  1.11D+00  1.05D+00  1.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.71D+00  1.42D+00
                    CP:  1.32D+00  1.87D+00  1.64D+00
 E= -2905.10134253562     Delta-E=       -0.000000000573 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10134253562     IErMin=14 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 2.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.526D-04-0.133D-02 0.223D-02 0.105D-01 0.149D-01-0.712D-02
 Coeff-Com: -0.728D-01-0.149D-01 0.103D+00 0.103D+00-0.339D+00-0.799D+00
 Coeff-Com:  0.230D+00 0.177D+01
 Coeff:      0.526D-04-0.133D-02 0.223D-02 0.105D-01 0.149D-01-0.712D-02
 Coeff:     -0.728D-01-0.149D-01 0.103D+00 0.103D+00-0.339D+00-0.799D+00
 Coeff:      0.230D+00 0.177D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=2.10D-05 DE=-5.73D-10 OVMax= 2.83D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.15D-08    CP:  9.88D-01  1.08D+00  1.11D+00  1.05D+00  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.71D+00  1.43D+00
                    CP:  1.46D+00  2.56D+00  2.84D+00  3.00D+00
 E= -2905.10134253648     Delta-E=       -0.000000000860 Rises=F Damp=F
 DIIS: error= 7.84D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10134253648     IErMin=15 ErrMin= 7.84D-07
 ErrMax= 7.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 1.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.938D-04-0.155D-02 0.118D-02 0.756D-02 0.139D-01 0.143D-01
 Coeff-Com: -0.476D-01-0.444D-01 0.514D-01 0.127D+00 0.121D+00-0.649D+00
 Coeff-Com: -0.877D+00 0.715D+00 0.157D+01
 Coeff:      0.938D-04-0.155D-02 0.118D-02 0.756D-02 0.139D-01 0.143D-01
 Coeff:     -0.476D-01-0.444D-01 0.514D-01 0.127D+00 0.121D+00-0.649D+00
 Coeff:     -0.877D+00 0.715D+00 0.157D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.73D-07 MaxDP=2.68D-05 DE=-8.60D-10 OVMax= 3.74D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.18D-07    CP:  9.88D-01  1.08D+00  1.11D+00  1.05D+00  1.57D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.71D+00  1.43D+00
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00  2.85D+00
 E= -2905.10134253718     Delta-E=       -0.000000000699 Rises=F Damp=F
 DIIS: error= 4.43D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10134253718     IErMin=16 ErrMin= 4.43D-07
 ErrMax= 4.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-11 BMatP= 1.08D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.325D-04 0.964D-03-0.192D-02-0.774D-02-0.117D-01 0.954D-02
 Coeff-Com:  0.551D-01 0.102D-01-0.871D-01-0.726D-01 0.327D+00 0.614D+00
 Coeff-Com: -0.376D+00-0.151D+01 0.325D+00 0.172D+01
 Coeff:     -0.325D-04 0.964D-03-0.192D-02-0.774D-02-0.117D-01 0.954D-02
 Coeff:      0.551D-01 0.102D-01-0.871D-01-0.726D-01 0.327D+00 0.614D+00
 Coeff:     -0.376D+00-0.151D+01 0.325D+00 0.172D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.87D-07 MaxDP=2.94D-05 DE=-6.99D-10 OVMax= 4.14D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.34D-08    CP:  9.88D-01  1.08D+00  1.11D+00  1.06D+00  1.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.70D+00  1.44D+00
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.19D+00
 E= -2905.10134253769     Delta-E=       -0.000000000510 Rises=F Damp=F
 DIIS: error= 7.51D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10134253769     IErMin=17 ErrMin= 7.51D-08
 ErrMax= 7.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-12 BMatP= 4.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.285D-04 0.628D-03-0.955D-03-0.397D-02-0.710D-02 0.132D-02
 Coeff-Com:  0.268D-01 0.135D-01-0.407D-01-0.496D-01 0.980D-01 0.349D+00
 Coeff-Com:  0.206D-01-0.674D+00-0.170D+00 0.610D+00 0.826D+00
 Coeff:     -0.285D-04 0.628D-03-0.955D-03-0.397D-02-0.710D-02 0.132D-02
 Coeff:      0.268D-01 0.135D-01-0.407D-01-0.496D-01 0.980D-01 0.349D+00
 Coeff:      0.206D-01-0.674D+00-0.170D+00 0.610D+00 0.826D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.82D-08 MaxDP=5.67D-06 DE=-5.10D-10 OVMax= 7.80D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.52D-09    CP:  9.88D-01  1.08D+00  1.11D+00  1.06D+00  1.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.70D+00  1.44D+00
                    CP:  1.80D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.40D+00  1.23D+00
 E= -2905.10134253766     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 4.42D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2905.10134253769     IErMin=18 ErrMin= 4.42D-08
 ErrMax= 4.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-12 BMatP= 7.95D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.372D-06-0.716D-04 0.213D-03 0.848D-03 0.107D-02-0.226D-02
 Coeff-Com: -0.617D-02 0.129D-02 0.103D-01 0.412D-02-0.539D-01-0.601D-01
 Coeff-Com:  0.885D-01 0.196D+00-0.114D+00-0.261D+00 0.189D+00 0.101D+01
 Coeff:      0.372D-06-0.716D-04 0.213D-03 0.848D-03 0.107D-02-0.226D-02
 Coeff:     -0.617D-02 0.129D-02 0.103D-01 0.412D-02-0.539D-01-0.601D-01
 Coeff:      0.885D-01 0.196D+00-0.114D+00-0.261D+00 0.189D+00 0.101D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=2.24D-06 DE= 2.82D-11 OVMax= 2.53D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.07D-09    CP:  9.88D-01  1.08D+00  1.11D+00  1.06D+00  1.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.70D+00  1.44D+00
                    CP:  1.82D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.46D+00  1.31D+00  1.21D+00
 E= -2905.10134253770     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 3.68D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10134253770     IErMin=19 ErrMin= 3.68D-08
 ErrMax= 3.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-13 BMatP= 1.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.367D-05-0.949D-04 0.176D-03 0.650D-03 0.120D-02-0.899D-03
 Coeff-Com: -0.429D-02-0.159D-02 0.721D-02 0.715D-02-0.236D-01-0.583D-01
 Coeff-Com:  0.142D-01 0.127D+00-0.237D-03-0.126D+00-0.744D-01 0.176D+00
 Coeff-Com:  0.956D+00
 Coeff:      0.367D-05-0.949D-04 0.176D-03 0.650D-03 0.120D-02-0.899D-03
 Coeff:     -0.429D-02-0.159D-02 0.721D-02 0.715D-02-0.236D-01-0.583D-01
 Coeff:      0.142D-01 0.127D+00-0.237D-03-0.126D+00-0.744D-01 0.176D+00
 Coeff:      0.956D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.55D-09 MaxDP=5.29D-07 DE=-4.27D-11 OVMax= 7.17D-07

 Error on total polarization charges =  0.01636
 SCF Done:  E(UBHandHLYP) =  -2905.10134254     A.U. after   19 cycles
            NFock= 19  Conv=0.35D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900695301954D+03 PE=-1.118672101558D+04 EE= 3.224818872319D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 22 19:24:54 2021, MaxMem=  4294967296 cpu:      8828.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.95603565D+02


 **** Warning!!: The largest beta MO coefficient is  0.95048684D+02

 Leave Link  801 at Thu Jul 22 19:24:54 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 22 19:24:56 2021, MaxMem=  4294967296 cpu:        21.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 19:24:56 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 19:39:42 2021, MaxMem=  4294967296 cpu:     14112.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.08D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.29D+01 6.27D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.26D-01 8.09D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.19D-03 4.00D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.83D-05 6.93D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.60D-07 7.52D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.87D-09 6.41D-06.
     33 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.76D-11 4.92D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.43D-13 3.40D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.45D-15 3.63D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 8.22D-16 2.06D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 7.10D-15 5.47D-09.
      1 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 7.55D-16 1.68D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   870 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.98 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 21:12:03 2021, MaxMem=  4294967296 cpu:     88557.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Thu Jul 22 21:12:24 2021, MaxMem=  4294967296 cpu:       317.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 21:12:24 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 21:22:20 2021, MaxMem=  4294967296 cpu:      9519.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.70233905D-02-3.05733186D+00 4.22045758D+00
 Polarizability= 2.47417473D+02-1.29699398D-01 2.03224619D+02
                -1.96589239D-01 1.45396572D+00 2.00283980D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000005652   -0.000014516   -0.000003177
      2        6          -0.000004135    0.000003029   -0.000002706
      3        6          -0.000005092   -0.000005894    0.000002765
      4        1          -0.000000595   -0.000007523   -0.000003810
      5        1          -0.000000575   -0.000006931   -0.000001800
      6        1          -0.000000559   -0.000003938   -0.000005741
      7        6           0.000005977    0.000006188    0.000011945
      8        1          -0.000017705    0.000008829    0.000008462
      9        1           0.000004008    0.000007980    0.000006946
     10        1           0.000002172    0.000000165    0.000009066
     11        6           0.000002565   -0.000006704   -0.000007342
     12        8          -0.000017973   -0.000014122    0.000001807
     13        7          -0.000015451    0.000033594   -0.000017679
     14        1           0.000013144   -0.000000064    0.000000867
     15        1           0.000007910   -0.000019904   -0.000003735
     16       29          -0.000005539    0.000001767   -0.000045757
     17        1           0.000000034    0.000000355    0.000004354
     18        1          -0.000004588   -0.000003264   -0.000005079
     19        1          -0.000000376    0.000002540   -0.000003859
     20        6           0.000000085   -0.000001484   -0.000000169
     21        6           0.000001054    0.000001355    0.000001703
     22        1          -0.000004583    0.000013006    0.000003499
     23        6          -0.000005272    0.000003649    0.000013954
     24        1          -0.000011246    0.000021347    0.000016194
     25        8           0.000001305    0.000000644    0.000000139
     26        6           0.000005298    0.000000286   -0.000004282
     27        1           0.000001663    0.000000570   -0.000000483
     28        7           0.000008926   -0.000007539    0.000008042
     29        6           0.000036115    0.000012931   -0.000025119
     30        8           0.000005060   -0.000012727    0.000027547
     31        1          -0.000000107    0.000005227   -0.000007360
     32        1          -0.000000069    0.000004558    0.000006151
     33       17           0.000014826    0.000013032    0.000035457
     34        1           0.000003372   -0.000010660    0.000007608
     35        1          -0.000006063    0.000003198   -0.000017327
     36        8          -0.000006379    0.000001527   -0.000009653
     37        1          -0.000000232    0.000003672   -0.000004313
     38        1          -0.000005808   -0.000017588    0.000001604
     39        1          -0.000004364    0.000004989   -0.000005192
     40        1          -0.000002454   -0.000021581    0.000006473
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000045757 RMS     0.000011035
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 21:22:20 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000042939 RMS     0.000010063
 Search for a local minimum.
 Step number  14 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10063D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.64D-06 DEPred=-7.67D-06 R= 6.04D-01
 TightC=F SS=  1.41D+00  RLast= 9.79D-02 DXNew= 8.4090D-02 2.9378D-01
 Trust test= 6.04D-01 RLast= 9.79D-02 DXMaxT set to 8.41D-02
 ITU=  1 -1  0  0  0 -1  0  0  0 -1  0  0 -1  0
     Eigenvalues ---    0.00072   0.00084   0.00114   0.00196   0.00210
     Eigenvalues ---    0.00218   0.00251   0.00282   0.00320   0.00343
     Eigenvalues ---    0.00663   0.00832   0.00850   0.01191   0.01227
     Eigenvalues ---    0.01576   0.01701   0.01990   0.02006   0.02566
     Eigenvalues ---    0.02959   0.03100   0.03498   0.03536   0.03842
     Eigenvalues ---    0.03886   0.04103   0.04252   0.04490   0.04585
     Eigenvalues ---    0.04614   0.04714   0.04722   0.04770   0.04798
     Eigenvalues ---    0.04833   0.04862   0.04892   0.04915   0.04937
     Eigenvalues ---    0.05032   0.05064   0.05087   0.05212   0.05428
     Eigenvalues ---    0.05658   0.05793   0.05845   0.06389   0.07916
     Eigenvalues ---    0.08153   0.09298   0.09386   0.12668   0.12700
     Eigenvalues ---    0.12879   0.13029   0.13193   0.13726   0.13998
     Eigenvalues ---    0.14439   0.14567   0.15203   0.15287   0.15735
     Eigenvalues ---    0.15871   0.16153   0.16238   0.17660   0.17849
     Eigenvalues ---    0.18897   0.19454   0.19476   0.19649   0.21258
     Eigenvalues ---    0.21394   0.23824   0.24737   0.27524   0.27738
     Eigenvalues ---    0.30536   0.30625   0.31410   0.31685   0.31931
     Eigenvalues ---    0.32197   0.34127   0.34374   0.34974   0.35015
     Eigenvalues ---    0.35033   0.35056   0.35191   0.35194   0.35311
     Eigenvalues ---    0.35342   0.35546   0.35651   0.36078   0.36159
     Eigenvalues ---    0.36193   0.36235   0.36987   0.37201   0.46751
     Eigenvalues ---    0.46929   0.47756   0.47831   0.49909   0.50370
     Eigenvalues ---    0.54984   0.55024   0.80538   0.81412
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12
 RFO step:  Lambda=-1.18711251D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC= -6.43D-06 SmlDif=  1.00D-05
 RMS Error=  0.7029020197D-04 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.22455   -0.20731   -0.01724
 Iteration  1 RMS(Cart)=  0.00428060 RMS(Int)=  0.00000822
 Iteration  2 RMS(Cart)=  0.00001446 RMS(Int)=  0.00000375
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000375
 ITry= 1 IFail=0 DXMaxC= 2.41D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91841  -0.00001  -0.00017  -0.00003  -0.00020   2.91821
    R2        2.85329   0.00001   0.00007   0.00004   0.00011   2.85340
    R3        2.78967  -0.00001  -0.00010   0.00001  -0.00009   2.78959
    R4        2.05212  -0.00002   0.00005  -0.00004   0.00000   2.05213
    R5        2.88068   0.00000   0.00005  -0.00003   0.00001   2.88069
    R6        2.88310   0.00000  -0.00002   0.00001  -0.00001   2.88308
    R7        2.05566   0.00000   0.00001   0.00000   0.00001   2.05566
    R8        2.05222   0.00000   0.00001   0.00000   0.00001   2.05222
    R9        2.05077   0.00000   0.00000   0.00000   0.00000   2.05077
   R10        2.04728   0.00000  -0.00001   0.00001  -0.00001   2.04727
   R11        2.05292   0.00002   0.00001   0.00005   0.00007   2.05299
   R12        2.05375   0.00000  -0.00003   0.00000  -0.00003   2.05372
   R13        2.04955   0.00000   0.00000   0.00000   0.00001   2.04956
   R14        2.29887   0.00000   0.00001   0.00001   0.00002   2.29889
   R15        2.45020   0.00000  -0.00004   0.00002  -0.00002   2.45018
   R16        3.81211  -0.00001  -0.00021   0.00051   0.00030   3.81241
   R17        1.90408   0.00000   0.00002  -0.00001   0.00001   1.90409
   R18        1.90810  -0.00001   0.00000  -0.00002  -0.00002   1.90807
   R19        3.88602  -0.00002  -0.00046  -0.00084  -0.00130   3.88472
   R20        3.87306   0.00001  -0.00039   0.00091   0.00052   3.87358
   R21        3.83098  -0.00002  -0.00110  -0.00091  -0.00200   3.82898
   R22        4.62277  -0.00001   0.00150  -0.00027   0.00123   4.62400
   R23        2.05558   0.00000   0.00001   0.00000   0.00001   2.05559
   R24        2.05229   0.00000   0.00000   0.00000   0.00000   2.05229
   R25        2.04721   0.00000  -0.00001  -0.00001  -0.00001   2.04720
   R26        2.88080   0.00000   0.00003   0.00002   0.00004   2.88084
   R27        2.05077   0.00000   0.00000   0.00000   0.00000   2.05076
   R28        2.88299   0.00000   0.00000  -0.00003  -0.00003   2.88296
   R29        2.91688   0.00004  -0.00003  -0.00003  -0.00006   2.91681
   R30        2.05344   0.00000   0.00000  -0.00001  -0.00001   2.05342
   R31        2.05327   0.00000  -0.00001  -0.00001  -0.00002   2.05325
   R32        2.04956   0.00000   0.00001   0.00000   0.00001   2.04957
   R33        2.45069   0.00000  -0.00005  -0.00007  -0.00012   2.45057
   R34        1.81685   0.00000   0.00001   0.00001   0.00001   1.81687
   R35        2.78871   0.00000   0.00000  -0.00009  -0.00010   2.78861
   R36        2.85409   0.00001   0.00010  -0.00005   0.00004   2.85413
   R37        2.05271   0.00001   0.00004   0.00005   0.00009   2.05280
   R38        1.90881   0.00001   0.00000   0.00001   0.00002   1.90883
   R39        1.90408   0.00000  -0.00001   0.00000  -0.00001   1.90407
   R40        2.29826  -0.00002   0.00008   0.00002   0.00009   2.29835
   R41        1.81691   0.00000   0.00000  -0.00001  -0.00001   1.81690
    A1        2.00849   0.00003   0.00094   0.00008   0.00102   2.00951
    A2        1.96343  -0.00003   0.00025  -0.00031  -0.00005   1.96338
    A3        1.89237   0.00000  -0.00019   0.00017  -0.00002   1.89235
    A4        1.87369   0.00000  -0.00010   0.00010  -0.00001   1.87368
    A5        1.83484  -0.00001  -0.00062  -0.00007  -0.00069   1.83415
    A6        1.88327   0.00001  -0.00042   0.00004  -0.00037   1.88290
    A7        1.97199  -0.00001  -0.00001   0.00007   0.00006   1.97206
    A8        1.96426   0.00001   0.00021  -0.00011   0.00010   1.96437
    A9        1.80981   0.00000  -0.00009  -0.00004  -0.00013   1.80968
   A10        1.94909   0.00001   0.00001   0.00009   0.00010   1.94919
   A11        1.86870   0.00000  -0.00007  -0.00002  -0.00009   1.86861
   A12        1.89017  -0.00001  -0.00008   0.00000  -0.00008   1.89009
   A13        1.94290   0.00000  -0.00001  -0.00002  -0.00004   1.94286
   A14        1.90571   0.00000   0.00003   0.00000   0.00003   1.90574
   A15        1.95370   0.00000   0.00001   0.00002   0.00003   1.95373
   A16        1.88275   0.00000  -0.00003   0.00001  -0.00002   1.88273
   A17        1.89170   0.00000  -0.00001   0.00001   0.00000   1.89170
   A18        1.88488   0.00000   0.00001  -0.00001   0.00000   1.88488
   A19        1.96824  -0.00001   0.00001   0.00001   0.00002   1.96826
   A20        1.94098   0.00000   0.00003  -0.00003   0.00000   1.94098
   A21        1.91487   0.00000  -0.00006   0.00002  -0.00004   1.91482
   A22        1.88401   0.00000   0.00005  -0.00006   0.00000   1.88401
   A23        1.87484   0.00000  -0.00013   0.00008  -0.00005   1.87479
   A24        1.87750   0.00000   0.00008  -0.00002   0.00007   1.87757
   A25        2.13816   0.00000  -0.00017   0.00003  -0.00015   2.13801
   A26        2.01346   0.00000   0.00021  -0.00007   0.00014   2.01360
   A27        2.13117   0.00000  -0.00005   0.00003  -0.00001   2.13116
   A28        2.02474  -0.00001  -0.00002  -0.00033  -0.00037   2.02437
   A29        1.91043  -0.00001  -0.00005  -0.00001  -0.00005   1.91038
   A30        1.92330   0.00000   0.00014  -0.00008   0.00006   1.92337
   A31        1.97153   0.00000  -0.00015   0.00007  -0.00010   1.97142
   A32        1.85301   0.00000   0.00033   0.00007   0.00040   1.85341
   A33        1.98413   0.00000   0.00027   0.00066   0.00094   1.98507
   A34        1.81518   0.00001  -0.00052  -0.00077  -0.00128   1.81389
   A35        1.40578   0.00001   0.00004   0.00019   0.00024   1.40602
   A36        2.84367  -0.00002   0.00140  -0.00313  -0.00174   2.84194
   A37        1.59251  -0.00001   0.00068  -0.00044   0.00026   1.59276
   A38        1.75691   0.00001  -0.00050   0.00180   0.00130   1.75821
   A39        1.78278  -0.00001  -0.00002  -0.00001  -0.00004   1.78274
   A40        2.78008   0.00000   0.00220   0.00226   0.00446   2.78454
   A41        1.71583  -0.00003  -0.00224  -0.00290  -0.00514   1.71069
   A42        1.40370   0.00000   0.00037  -0.00019   0.00017   1.40387
   A43        1.66935   0.00001  -0.00069   0.00154   0.00085   1.67020
   A44        1.77850   0.00003   0.00003   0.00058   0.00061   1.77911
   A45        1.89169   0.00000  -0.00001   0.00000  -0.00001   1.89168
   A46        1.94240   0.00001   0.00007   0.00001   0.00008   1.94248
   A47        1.88261   0.00000   0.00000  -0.00001  -0.00001   1.88260
   A48        1.95374   0.00000  -0.00001   0.00001   0.00001   1.95374
   A49        1.88498   0.00000  -0.00001   0.00000  -0.00001   1.88498
   A50        1.90622  -0.00001  -0.00004  -0.00002  -0.00006   1.90616
   A51        1.86856   0.00001  -0.00001  -0.00001  -0.00002   1.86854
   A52        1.88939  -0.00001  -0.00004  -0.00005  -0.00009   1.88929
   A53        1.80974  -0.00001  -0.00008  -0.00003  -0.00010   1.80964
   A54        1.94955  -0.00002  -0.00010  -0.00005  -0.00015   1.94939
   A55        1.97231  -0.00001   0.00004  -0.00001   0.00004   1.97234
   A56        1.96437   0.00004   0.00017   0.00014   0.00031   1.96468
   A57        1.94153   0.00001   0.00005   0.00008   0.00013   1.94166
   A58        1.96813   0.00001   0.00008   0.00004   0.00012   1.96825
   A59        1.91494   0.00000  -0.00008  -0.00004  -0.00012   1.91482
   A60        1.88465   0.00000   0.00002   0.00007   0.00009   1.88474
   A61        1.87792  -0.00001   0.00000  -0.00001  -0.00002   1.87791
   A62        1.87321  -0.00001  -0.00007  -0.00014  -0.00021   1.87300
   A63        1.93071   0.00000   0.00000   0.00004   0.00004   1.93075
   A64        1.96381   0.00000   0.00003   0.00020   0.00024   1.96405
   A65        2.01391   0.00003   0.00037   0.00031   0.00068   2.01459
   A66        1.89377  -0.00001  -0.00012  -0.00010  -0.00022   1.89356
   A67        1.87261  -0.00002  -0.00004  -0.00014  -0.00019   1.87242
   A68        1.87974   0.00001  -0.00001  -0.00011  -0.00012   1.87962
   A69        1.83141  -0.00001  -0.00029  -0.00020  -0.00049   1.83092
   A70        1.97160   0.00000  -0.00023  -0.00028  -0.00050   1.97110
   A71        1.79635   0.00000   0.00008   0.00032   0.00039   1.79674
   A72        1.99972   0.00000  -0.00016   0.00000  -0.00017   1.99956
   A73        1.92420   0.00000   0.00008   0.00001   0.00009   1.92429
   A74        1.91021   0.00000   0.00021  -0.00007   0.00014   1.91035
   A75        1.85433   0.00001   0.00004   0.00007   0.00011   1.85445
   A76        2.01401  -0.00001   0.00009   0.00014   0.00024   2.01424
   A77        2.13199   0.00000  -0.00008  -0.00003  -0.00011   2.13188
   A78        2.13667   0.00001  -0.00002  -0.00012  -0.00014   2.13653
   A79        2.01839   0.00000  -0.00001   0.00035   0.00035   2.01874
   A80        1.93126   0.00000  -0.00003   0.00002  -0.00002   1.93124
    D1       -1.34834   0.00000   0.00096   0.00044   0.00140  -1.34694
    D2        0.87912   0.00001   0.00115   0.00053   0.00168   0.88080
    D3        2.91786   0.00001   0.00110   0.00046   0.00155   2.91941
    D4        2.78138  -0.00001   0.00014   0.00050   0.00064   2.78202
    D5       -1.27434   0.00001   0.00032   0.00059   0.00091  -1.27343
    D6        0.76440   0.00000   0.00028   0.00052   0.00079   0.76519
    D7        0.70002   0.00000   0.00062   0.00052   0.00114   0.70116
    D8        2.92748   0.00002   0.00081   0.00061   0.00142   2.92890
    D9       -1.31697   0.00001   0.00076   0.00054   0.00130  -1.31567
   D10       -2.27362   0.00001  -0.00526   0.00056  -0.00470  -2.27832
   D11        0.89771   0.00001  -0.00453   0.00066  -0.00387   0.89384
   D12       -0.07320   0.00000  -0.00433   0.00029  -0.00404  -0.07724
   D13        3.09813   0.00000  -0.00360   0.00039  -0.00321   3.09492
   D14        1.92898   0.00000  -0.00514   0.00035  -0.00479   1.92419
   D15       -1.18288   0.00001  -0.00441   0.00045  -0.00396  -1.18684
   D16       -1.68998   0.00002   0.00534   0.00048   0.00582  -1.68416
   D17        0.34163   0.00001   0.00580   0.00052   0.00631   0.34795
   D18        2.36340   0.00002   0.00514  -0.00045   0.00469   2.36809
   D19        2.36627   0.00000   0.00402   0.00052   0.00454   2.37081
   D20       -1.88531  -0.00001   0.00448   0.00056   0.00504  -1.88027
   D21        0.13646   0.00000   0.00383  -0.00041   0.00341   0.13987
   D22        0.39668   0.00001   0.00499   0.00053   0.00552   0.40220
   D23        2.42830   0.00000   0.00544   0.00057   0.00601   2.43431
   D24       -1.83313   0.00001   0.00479  -0.00040   0.00439  -1.82874
   D25       -0.91431   0.00000   0.00055  -0.00034   0.00022  -0.91409
   D26       -2.99110   0.00000   0.00058  -0.00033   0.00025  -2.99085
   D27        1.20595   0.00000   0.00054  -0.00033   0.00021   1.20616
   D28        3.13349   0.00000   0.00026  -0.00032  -0.00006   3.13342
   D29        1.05670   0.00000   0.00029  -0.00032  -0.00003   1.05667
   D30       -1.02944  -0.00001   0.00025  -0.00031  -0.00006  -1.02951
   D31        1.06720   0.00000   0.00040  -0.00036   0.00004   1.06724
   D32       -1.00959   0.00000   0.00043  -0.00036   0.00007  -1.00952
   D33       -3.09572   0.00000   0.00039  -0.00035   0.00004  -3.09569
   D34        0.90801   0.00000   0.00027  -0.00077  -0.00049   0.90752
   D35       -1.21122   0.00000   0.00017  -0.00068  -0.00051  -1.21172
   D36        2.99701   0.00000   0.00008  -0.00065  -0.00057   2.99644
   D37       -3.13566   0.00000   0.00045  -0.00068  -0.00024  -3.13590
   D38        1.02830   0.00000   0.00034  -0.00059  -0.00025   1.02805
   D39       -1.04666   0.00000   0.00025  -0.00056  -0.00031  -1.04697
   D40       -1.08224   0.00000   0.00032  -0.00066  -0.00034  -1.08259
   D41        3.08172   0.00000   0.00021  -0.00057  -0.00036   3.08136
   D42        1.00676   0.00000   0.00012  -0.00054  -0.00042   1.00634
   D43       -0.03140   0.00000   0.00258   0.00003   0.00261  -0.02880
   D44        3.07847   0.00000   0.00181  -0.00008   0.00172   3.08019
   D45        3.11353  -0.00001  -0.00084  -0.00016  -0.00100   3.11253
   D46        0.00154   0.00000  -0.00011  -0.00006  -0.00017   0.00137
   D47        0.08804   0.00000  -0.00004  -0.00022  -0.00026   0.08777
   D48       -1.66813  -0.00001  -0.00072   0.00057  -0.00015  -1.66828
   D49       -2.71990   0.00000  -0.00213  -0.00281  -0.00493  -2.72484
   D50        1.77684  -0.00003  -0.00227  -0.00343  -0.00569   1.77115
   D51       -0.12502   0.00000  -0.00233   0.00035  -0.00198  -0.12699
   D52        2.71701  -0.00002  -0.00089  -0.00284  -0.00373   2.71328
   D53        1.05794  -0.00001  -0.00283  -0.00330  -0.00614   1.05180
   D54       -1.86183  -0.00001  -0.00214  -0.00193  -0.00407  -1.86590
   D55       -2.31563   0.00001  -0.00236  -0.00025  -0.00260  -2.31823
   D56        0.52639  -0.00001  -0.00091  -0.00344  -0.00435   0.52204
   D57       -1.13267   0.00000  -0.00286  -0.00390  -0.00676  -1.13944
   D58        2.23074  -0.00001  -0.00217  -0.00253  -0.00470   2.22604
   D59        1.96026   0.00000  -0.00257  -0.00019  -0.00276   1.95750
   D60       -1.48091  -0.00001  -0.00113  -0.00338  -0.00451  -1.48541
   D61       -3.13997   0.00000  -0.00307  -0.00384  -0.00692   3.13629
   D62        0.22344  -0.00001  -0.00238  -0.00247  -0.00485   0.21859
   D63       -0.90020   0.00000  -0.00178  -0.00218  -0.00396  -0.90416
   D64       -2.97494   0.00000  -0.00180  -0.00225  -0.00406  -2.97900
   D65        1.30339  -0.00001  -0.00182  -0.00252  -0.00435   1.29904
   D66       -2.59980  -0.00001  -0.00275  -0.00081  -0.00355  -2.60336
   D67        1.60864  -0.00001  -0.00277  -0.00088  -0.00365   1.60499
   D68       -0.39621  -0.00001  -0.00279  -0.00116  -0.00394  -0.40016
   D69        0.17643  -0.00001  -0.00043   0.00148   0.00105   0.17748
   D70       -1.89832  -0.00001  -0.00046   0.00141   0.00095  -1.89736
   D71        2.38002  -0.00001  -0.00048   0.00114   0.00066   2.38068
   D72        1.94192   0.00002  -0.00027   0.00182   0.00156   1.94348
   D73       -0.13282   0.00002  -0.00029   0.00175   0.00146  -0.13136
   D74       -2.13767   0.00001  -0.00031   0.00148   0.00117  -2.13651
   D75        2.75868   0.00000   0.00221  -0.00406  -0.00185   2.75683
   D76        1.60720   0.00000   0.00262  -0.00076   0.00187   1.60906
   D77       -0.12147   0.00001   0.00120  -0.00081   0.00039  -0.12108
   D78       -1.75875   0.00000   0.00185  -0.00228  -0.00043  -1.75918
   D79       -1.06904   0.00000  -0.00055  -0.00019  -0.00074  -1.06978
   D80       -3.13454   0.00002  -0.00043  -0.00009  -0.00053  -3.13507
   D81        0.91246  -0.00001  -0.00062  -0.00023  -0.00085   0.91160
   D82        3.09423  -0.00001  -0.00058  -0.00021  -0.00079   3.09344
   D83        1.02873   0.00002  -0.00047  -0.00011  -0.00058   1.02815
   D84       -1.20746  -0.00001  -0.00065  -0.00025  -0.00090  -1.20836
   D85        1.00759   0.00000  -0.00053  -0.00020  -0.00074   1.00686
   D86       -1.05790   0.00002  -0.00042  -0.00010  -0.00053  -1.05843
   D87        2.98909  -0.00001  -0.00061  -0.00025  -0.00085   2.98824
   D88       -3.08290   0.00001  -0.00052  -0.00088  -0.00140  -3.08430
   D89        1.07990  -0.00001  -0.00063  -0.00106  -0.00169   1.07821
   D90       -1.00702   0.00000  -0.00054  -0.00088  -0.00141  -1.00844
   D91       -1.02988   0.00000  -0.00061  -0.00096  -0.00157  -1.03145
   D92        3.13292  -0.00001  -0.00073  -0.00113  -0.00186   3.13106
   D93        1.04600   0.00000  -0.00063  -0.00095  -0.00158   1.04442
   D94        1.21054   0.00000  -0.00050  -0.00089  -0.00139   1.20915
   D95       -0.90985  -0.00001  -0.00061  -0.00107  -0.00168  -0.91153
   D96       -2.99677   0.00000  -0.00052  -0.00089  -0.00140  -2.99817
   D97       -0.76398  -0.00001  -0.00084  -0.00034  -0.00118  -0.76516
   D98       -2.92067  -0.00001  -0.00113  -0.00056  -0.00168  -2.92235
   D99        1.31415   0.00000  -0.00091  -0.00042  -0.00133   1.31282
   D100      -2.78090  -0.00001  -0.00081  -0.00031  -0.00112  -2.78202
   D101       1.34560  -0.00001  -0.00109  -0.00053  -0.00162   1.34398
   D102      -0.70277  -0.00001  -0.00087  -0.00039  -0.00127  -0.70403
   D103       1.27383  -0.00001  -0.00086  -0.00035  -0.00121   1.27263
   D104      -0.88285  -0.00001  -0.00114  -0.00057  -0.00170  -0.88456
   D105      -2.93122   0.00000  -0.00092  -0.00043  -0.00135  -2.93257
   D106      -3.10688   0.00001   0.00020   0.00033   0.00053  -3.10635
   D107       0.00095   0.00000  -0.00006   0.00006   0.00000   0.00095
   D108      -2.42840  -0.00002  -0.00066  -0.00222  -0.00288  -2.43128
   D109      -0.42943  -0.00001  -0.00065  -0.00199  -0.00264  -0.43207
   D110       1.60419  -0.00001  -0.00043  -0.00194  -0.00237   1.60182
   D111      -0.19498   0.00001  -0.00018  -0.00179  -0.00197  -0.19695
   D112       1.80399   0.00001  -0.00017  -0.00156  -0.00173   1.80226
   D113      -2.44558   0.00001   0.00005  -0.00151  -0.00146  -2.44704
   D114       1.76848  -0.00001  -0.00053  -0.00214  -0.00268   1.76580
   D115      -2.51573   0.00000  -0.00052  -0.00191  -0.00244  -2.51817
   D116      -0.48212   0.00000  -0.00030  -0.00186  -0.00217  -0.48429
   D117      -0.86406  -0.00001   0.00137   0.00144   0.00280  -0.86126
   D118       2.31140   0.00001   0.00163   0.00170   0.00333   2.31473
   D119      -3.06807  -0.00001   0.00108   0.00106   0.00214  -3.06593
   D120       0.10739   0.00000   0.00134   0.00133   0.00267   0.11006
   D121       1.21901  -0.00001   0.00124   0.00135   0.00258   1.22160
   D122      -1.88871   0.00000   0.00150   0.00161   0.00311  -1.88560
   D123      -3.06622   0.00000  -0.00152   0.00021  -0.00131  -3.06753
   D124       0.03923  -0.00001  -0.00179  -0.00008  -0.00187   0.03736
         Item               Value     Threshold  Converged?
 Maximum Force            0.000043     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.024142     0.001800     NO 
 RMS     Displacement     0.004281     0.001200     NO 
 Predicted change in Energy=-5.633594D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 21:22:20 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.806019   -0.387507    0.887533
      2          6           0        4.083542    0.480045    0.886405
      3          6           0        5.358663   -0.337617    1.057500
      4          1           0        5.298513   -0.985522    1.926970
      5          1           0        6.197564    0.335648    1.201241
      6          1           0        5.566307   -0.950303    0.188487
      7          6           0        4.163653    1.401933   -0.326587
      8          1           0        3.265350    1.997718   -0.462031
      9          1           0        4.331441    0.836770   -1.239568
     10          1           0        4.994458    2.089218   -0.209475
     11          6           0        2.535357   -1.132304   -0.397760
     12          8           0        1.452697   -1.107553   -0.951973
     13          7           0        1.594210    0.392113    1.208214
     14          1           0        1.384080    0.297518    2.189109
     15          1           0        1.760006    1.375359    1.049314
     16         29           0        0.008543   -0.047770   -0.023889
     17          1           0       -3.987448    1.138263    1.724899
     18          1           0       -5.251552   -0.970381    1.967468
     19          1           0       -5.552395   -0.997821    0.234273
     20          6           0       -5.344237   -0.352500    1.079164
     21          6           0       -4.093191    0.490055    0.857784
     22          1           0       -4.383455    0.769952   -1.274638
     23          6           0       -4.217404    1.368698   -0.383187
     24          1           0       -3.338598    1.984992   -0.551821
     25          8           0       -3.514107   -1.845392   -0.829841
     26          6           0       -2.794740   -0.344449    0.865195
     27          1           0       -6.197105    0.304073    1.217820
     28          7           0       -1.597757    0.474516    1.137465
     29          6           0       -2.522650   -1.131742   -0.394670
     30          8           0       -1.437751   -1.127773   -0.944401
     31          1           0       -3.257113   -2.340152   -1.613130
     32          1           0       -5.064533    2.037239   -0.274757
     33         17           0        0.027229    2.007845   -1.351103
     34          1           0        3.977315    1.095801    1.776849
     35          1           0        2.915858   -1.159170    1.643666
     36          8           0        3.527412   -1.831228   -0.854315
     37          1           0        3.273915   -2.295747   -1.657044
     38          1           0       -2.869540   -1.091155    1.650607
     39          1           0       -1.764284    1.435443    0.874398
     40          1           0       -1.413916    0.481164    2.128122
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544251   0.000000
     3  C    2.558783   1.524395   0.000000
     4  H    2.765968   2.169520   1.085991   0.000000
     5  H    3.481946   2.142210   1.085221   1.755126   0.000000
     6  H    2.902516   2.175219   1.083367   1.759340   1.754374
     7  C    2.553303   1.525662   2.523843   3.473668   2.758263
     8  H    2.778778   2.188847   3.484928   4.329065   3.758568
     9  H    2.889693   2.169900   2.776850   3.779278   3.113052
    10  H    3.482364   2.149456   2.761775   3.756444   2.551977
    11  C    1.509954   2.577911   3.274197   3.613993   4.257165
    12  O    2.394521   3.580704   4.459524   4.805571   5.406749
    13  N    1.476185   2.511586   3.837489   4.017008   4.603706
    14  H    2.045793   3.002906   4.181058   4.127675   4.913957
    15  H    2.056213   2.495385   3.985560   4.343394   4.560264
    16  Cu   2.961753   4.208662   5.466004   5.715682   6.320755
    17  H    7.012870   8.141081   9.485433   9.527874  10.229999
    18  H    8.150487   9.508754  10.667946  10.550154  11.548813
    19  H    8.406088   9.770396  10.961969  10.982149  11.864852
    20  C    8.152583   9.466430  10.702932  10.695215  11.562942
    21  C    6.954861   8.176788   9.490124   9.566848  10.297643
    22  H    7.596264   8.743236  10.078414  10.347584  10.875503
    23  C    7.350337   8.444363   9.833014  10.071339  10.585329
    24  H    6.742166   7.708536   9.144768   9.464040   9.835241
    25  O    6.709604   8.128802   9.195732   9.273708  10.158681
    26  C    5.600968   6.927553   8.155673   8.187740   9.024245
    27  H    9.035685  10.287492  11.574681  11.589443  12.394721
    28  N    4.494307   5.686846   7.004123   7.093206   7.796819
    29  C    5.531061   6.919594   8.053231   8.159778   8.985672
    30  O    4.681192   6.035031   7.129039   7.324088   8.064950
    31  H    6.843077   8.251448   9.239805   9.357674  10.221131
    32  H    8.317204   9.352027  10.773015  11.017142  11.485156
    33  Cl   4.297775   4.877939   6.302916   6.891476   6.883585
    34  H    2.088784   1.087810   2.116666   2.469820   2.416333
    35  H    1.085940   2.150338   2.643073   2.405714   3.633156
    36  O    2.374611   2.946416   3.039637   3.404051   4.006293
    37  H    3.214838   3.850928   3.943247   4.319820   4.862280
    38  H    5.769694   7.169241   8.283895   8.173410   9.189672
    39  H    4.920465   5.925368   7.342591   7.540032   8.044091
    40  H    4.483469   5.635947   6.905393   6.873742   7.669088
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786710   0.000000
     8  H    3.795841   1.086395   0.000000
     9  H    2.599589   1.086782   1.757531   0.000000
    10  H    3.118344   1.084580   1.749850   1.751944   0.000000
    11  C    3.092486   3.013100   3.214663   2.794962   4.057195
    12  O    4.271670   3.746720   3.628838   3.485724   4.828532
    13  N    4.315029   3.158700   2.856640   3.698890   4.056069
    14  H    4.801101   3.908259   3.668568   4.553411   4.690226
    15  H    4.542869   2.769717   2.222061   3.484443   3.543420
    16  Cu   5.634573   4.411146   3.870759   4.576870   5.427754
    17  H    9.899339   8.409433   7.623936   8.836452   9.236924
    18  H   10.963177   9.976805   9.340754  10.265701  10.912422
    19  H   11.118898  10.023721   9.338668  10.160126  10.998311
    20  C   10.963149   9.770064   9.056698  10.020460  10.700990
    21  C    9.789203   8.391050   7.626472   8.688700   9.288796
    22  H   10.202832   8.622717   7.789220   8.715222   9.529968
    23  C   10.071027   8.381315   7.509560   8.608083   9.241631
    24  H    9.405390   7.528245   6.604570   7.785943   8.340737
    25  O    9.181073   8.351430   7.801654   8.301475   9.394769
    26  C    8.410238   7.272512   6.631135   7.523813   8.230994
    27  H   11.874799  10.532607   9.758503  10.824639  11.422566
    28  N    7.365765   6.016428   5.341193   6.398196   6.919452
    29  C    8.111980   7.150580   6.580197   7.181048   8.180208
    30  O    7.097307   6.177122   5.667498   6.101650   7.229278
    31  H    9.112093   8.409885   7.917365   8.235201   9.469846
    32  H   11.052365   9.250174   8.332081   9.521361  10.059337
    33  Cl   6.465475   4.304273   3.357972   4.462073   5.097382
    34  H    3.038805   2.133748   2.516531   3.048159   2.442732
    35  H    3.030850   3.463833   3.810780   3.781625   4.278637
    36  O    2.453683   3.337159   3.857900   2.813023   4.235321
    37  H    3.235934   4.029217   4.456678   3.332464   4.927844
    38  H    8.562777   7.719494   7.186184   7.995257   8.684304
    39  H    7.739497   6.048465   5.234444   6.479593   6.876249
    40  H    7.384768   6.163010   5.559168   6.669102   7.008385
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216519   0.000000
    13  N    2.405983   2.633520   0.000000
    14  H    3.172021   3.441704   1.007600   0.000000
    15  H    2.997260   3.203817   1.009708   1.613131   0.000000
    16  Cu   2.775029   2.017439   2.055703   2.628437   2.498937
    17  H    7.225520   6.465640   5.654963   5.456707   5.791878
    18  H    8.139807   7.313610   7.021204   6.759312   7.450332
    19  H    8.113525   7.105669   7.345369   7.322156   7.730943
    20  C    8.054650   7.133998   6.979481   6.850164   7.311406
    21  C    6.938738   6.048507   5.699028   5.640034   5.922867
    22  H    7.228931   6.139202   6.483810   6.744271   6.596164
    23  C    7.201042   6.213323   6.104190   6.256257   6.146669
    24  H    6.651663   5.716683   5.474266   5.715239   5.378759
    25  O    6.106652   5.022794   5.937592   6.139899   6.459159
    26  C    5.534049   4.682429   4.463526   4.430282   4.872099
    27  H    8.996064   8.075900   7.791819   7.643154   8.030670
    28  N    4.692699   4.021687   3.193815   3.166802   3.477623
    29  C    5.058008   4.014293   4.673319   4.897064   5.168345
    30  O    4.010539   2.890528   4.017038   4.451187   4.523961
    31  H    6.040590   4.913118   6.241842   6.554006   6.787129
    32  H    8.235257   7.267917   7.017442   7.119120   6.983236
    33  Cl   4.130388   3.449198   3.408243   4.159250   3.027302
    34  H    3.431125   4.321450   2.549060   2.744463   2.350301
    35  H    2.076757   2.980074   2.083951   2.183070   2.848348
    36  O    1.296577   2.199474   3.596463   4.288107   4.126710
    37  H    1.866779   2.285994   4.272669   5.008932   4.805551
    38  H    5.780174   5.045336   4.724496   4.506848   5.279956
    39  H    5.167071   4.489033   3.532627   3.596600   3.529139
    40  H    4.957833   4.497607   3.146900   2.804679   3.469465
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.520274   0.000000
    18  H    5.699588   2.470461   0.000000
    19  H    5.647413   3.038730   1.759325   0.000000
    20  C    5.473740   2.116654   1.086025   1.083332   0.000000
    21  C    4.229754   1.087770   2.169348   2.175274   1.524475
    22  H    4.639255   3.047900   3.780688   2.601588   2.779098
    23  C    4.471477   2.133074   3.473662   2.786372   2.524033
    24  H    3.951479   2.514241   4.329022   3.796843   3.485193
    25  O    4.036095   3.956380   3.407242   2.450579   3.036841
    26  C    2.955821   2.088080   2.764547   2.903381   2.558473
    27  H    6.338430   2.415696   1.755071   1.754407   1.085218
    28  N    2.049811   2.548776   4.015824   4.315402   3.837116
    29  C    2.778383   3.433821   3.612843   3.097234   3.277309
    30  O    2.026207   4.331401   4.800920   4.282109   4.467269
    31  H    4.294789   4.875982   4.321428   3.237757   3.944020
    32  H    5.490564   2.442722   3.756105   3.115880   2.760831
    33  Cl   2.446917   5.131822   6.910012   6.532967   6.350596
    34  H    4.505725   7.965045   9.459250   9.878166   9.459157
    35  H    3.531066   7.276017   8.176006   8.586252   8.318566
    36  O    4.031473   8.481942   9.261410   9.182728   9.199518
    37  H    4.287570   8.715352   9.358273   9.119509   9.248545
    38  H    3.489405   2.495104   2.406027   3.035198   2.645049
    39  H    2.479869   2.398776   4.375366   4.547562   4.006836
    40  H    2.633308   2.686529   4.106123   4.785507   4.152437
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170213   0.000000
    23  C    1.525599   1.086625   0.000000
    24  H    2.188889   1.757985   1.086534   0.000000
    25  O    2.939002   2.791709   3.320316   3.844469   0.000000
    26  C    1.543511   2.888735   2.552901   2.780290   2.375598
    27  H    2.142585   3.117486   2.759686   3.758747   4.001449
    28  N    2.511105   3.696706   3.158242   2.857578   3.595089
    29  C    2.581756   2.802388   3.020683   3.225601   1.296787
    30  O    3.593967   3.519601   3.778069   3.668330   2.199853
    31  H    3.848963   3.325052   4.023740   4.454199   0.961444
    32  H    2.149403   1.752041   1.084588   1.748812   4.217436
    33  Cl   4.915357   4.581742   4.400260   3.459504   5.259298
    34  H    8.145223   8.906190   8.479012   7.728903   8.459719
    35  H    7.243225   8.094317   7.834646   7.336494   6.923408
    36  O    8.148204   8.338143   8.393073   7.861116   7.041576
    37  H    8.267968   8.257122   8.436275   7.954343   6.853052
    38  H    2.150840   3.783215   3.464669   3.812268   2.671509
    39  H    2.513532   3.452723   2.757495   2.194213   4.090256
    40  H    2.965190   4.525521   3.867032   3.626017   4.309665
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481525   0.000000
    28  N    1.475670   4.603206   0.000000
    29  C    1.510338   4.261843   2.404772   0.000000
    30  O    2.393669   5.420040   2.631938   1.216234   0.000000
    31  H    3.215387   4.863102   4.271017   1.866637   2.286294
    32  H    3.481937   2.552327   4.056477   4.064233   4.859966
    33  Cl   4.290545   6.945829   3.344346   4.156159   3.484778
    34  H    6.983276  10.220478   5.645904   7.206038   6.455418
    35  H    5.820714   9.239508   4.826789   5.808006   5.064877
    36  O    6.718395  10.169537   5.962467   6.107684   5.015557
    37  H    6.855496  10.233481   6.262335   6.045549   4.906304
    38  H    1.086295   3.634096   2.081363   2.074882   2.964022
    39  H    2.056682   4.587793   1.010107   2.962447   3.159862
    40  H    2.045311   4.872260   1.007593   3.192998   3.468378
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.921338   0.000000
    33  Cl   5.455332   5.204366   0.000000
    34  H    8.696819   9.319356   5.120457   0.000000
    35  H    7.078630   8.808179   5.229034   2.495862   0.000000
    36  O    6.845771   9.440469   5.218866   3.961432   2.658114
    37  H    6.531326   9.498168   5.399581   4.877396   3.509230
    38  H    3.515989   4.279237   5.196666   7.188750   5.785802
    39  H    4.761455   3.546034   2.913764   5.822003   5.406248
    40  H    5.035292   4.639203   4.063577   5.437512   4.655355
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961463   0.000000
    38  H    6.909655   7.080511   0.000000
    39  H    6.454583   6.761171   2.864924   0.000000
    40  H    6.217621   6.634341   2.195234   1.614072   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.09D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.803505   -0.340495    0.888249
      2          6           0        4.080963    0.526515    0.855001
      3          6           0        5.356371   -0.284616    1.052936
      4          1           0        5.297434   -0.901652    1.944659
      5          1           0        6.195416    0.393295    1.171867
      6          1           0        5.562894   -0.927377    0.205651
      7          6           0        4.159382    1.405327   -0.389662
      8          1           0        3.260855    1.995977   -0.544697
      9          1           0        4.325986    0.808519   -1.282499
     10          1           0        4.990294    2.096315   -0.297824
     11          6           0        2.531174   -1.129888   -0.369787
     12          8           0        1.447770   -1.124602   -0.923073
     13          7           0        1.592071    0.449854    1.183035
     14          1           0        1.383263    0.389690    2.166924
     15          1           0        1.757583    1.426932    0.989551
     16         29           0        0.004785   -0.032980   -0.030764
     17          1           0       -3.988943    1.213515    1.680744
     18          1           0       -5.252568   -0.885363    1.998763
     19          1           0       -5.555733   -0.973538    0.268001
     20          6           0       -5.346489   -0.298997    1.089475
     21          6           0       -4.095801    0.535312    0.837023
     22          1           0       -4.388944    0.740295   -1.303507
     23          6           0       -4.221742    1.369920   -0.433812
     24          1           0       -3.343207    1.979947   -0.625121
     25          8           0       -3.518812   -1.857832   -0.768490
     26          6           0       -2.797281   -0.298387    0.871933
     27          1           0       -6.199218    0.362010    1.206180
     28          7           0       -1.599994    0.529647    1.113727
     29          6           0       -2.526824   -1.129344   -0.359929
     30          8           0       -1.442663   -1.144617   -0.910917
     31          1           0       -3.262833   -2.379734   -1.534302
     32          1           0       -5.068772    2.041829   -0.347741
     33         17           0        0.021545    1.974858   -1.429230
     34          1           0        3.975885    1.173099    1.723459
     35          1           0        2.914413   -1.085182    1.670813
     36          8           0        3.522666   -1.844359   -0.802898
     37          1           0        3.268127   -2.336732   -1.588513
     38          1           0       -2.870975   -1.017110    1.683132
     39          1           0       -1.766942    1.480760    0.817368
     40          1           0       -1.414825    0.571016    2.103295
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7301437      0.1661790      0.1579859
 Leave Link  202 at Thu Jul 22 21:22:20 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2155.9970004465 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2764
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.29D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     195
 GePol: Fraction of low-weight points (<1% of avg)   =       7.05%
 GePol: Cavity surface area                          =    366.997 Ang**2
 GePol: Cavity volume                                =    401.424 Ang**3
 Leave Link  301 at Thu Jul 22 21:22:20 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.01D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   584   584   584   584   584 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 22 21:22:21 2021, MaxMem=  4294967296 cpu:        13.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 21:22:21 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000444    0.000069    0.000104 Ang=   0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75437144908    
 Leave Link  401 at Thu Jul 22 21:22:26 2021, MaxMem=  4294967296 cpu:        84.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22919088.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for    161.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.94D-15 for   1664    124.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.33D-15 for    333.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.56D-12 for   2306   2292.
 E= -2905.10127812115    
 DIIS: error= 1.17D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10127812115     IErMin= 1 ErrMin= 1.17D-04
 ErrMax= 1.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 1.76D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.453 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 RMSDP=1.63D-04 MaxDP=2.83D-02              OVMax= 1.00D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.42D-04    CP:  9.97D-01
 E= -2905.10133948720     Delta-E=       -0.000061366050 Rises=F Damp=F
 DIIS: error= 2.42D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10133948720     IErMin= 2 ErrMin= 2.42D-05
 ErrMax= 2.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-06 BMatP= 1.76D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.891D-01 0.109D+01
 Coeff:     -0.891D-01 0.109D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.49D-05 MaxDP=1.76D-03 DE=-6.14D-05 OVMax= 3.02D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.86D-06    CP:  9.97D-01  1.08D+00
 E= -2905.10134133974     Delta-E=       -0.000001852540 Rises=F Damp=F
 DIIS: error= 3.76D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10134133974     IErMin= 2 ErrMin= 2.42D-05
 ErrMax= 3.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-06 BMatP= 6.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.685D-01 0.561D+00 0.507D+00
 Coeff:     -0.685D-01 0.561D+00 0.507D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.13D-06 MaxDP=4.85D-04 DE=-1.85D-06 OVMax= 1.73D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.05D-06    CP:  9.97D-01  1.09D+00  9.45D-01
 E= -2905.10134218251     Delta-E=       -0.000000842771 Rises=F Damp=F
 DIIS: error= 1.23D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10134218251     IErMin= 4 ErrMin= 1.23D-05
 ErrMax= 1.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 4.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.973D-02 0.289D-01 0.156D+00 0.825D+00
 Coeff:     -0.973D-02 0.289D-01 0.156D+00 0.825D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.53D-06 MaxDP=3.26D-04 DE=-8.43D-07 OVMax= 1.04D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  9.97D-01  1.09D+00  1.03D+00  1.12D+00
 E= -2905.10134227448     Delta-E=       -0.000000091966 Rises=F Damp=F
 DIIS: error= 1.07D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10134227448     IErMin= 5 ErrMin= 1.07D-05
 ErrMax= 1.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 2.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.381D-02-0.612D-01 0.199D-01 0.470D+00 0.567D+00
 Coeff:      0.381D-02-0.612D-01 0.199D-01 0.470D+00 0.567D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.93D-07 MaxDP=6.73D-05 DE=-9.20D-08 OVMax= 7.75D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.03D-07    CP:  9.97D-01  1.09D+00  1.05D+00  1.16D+00  1.12D+00
 E= -2905.10134232250     Delta-E=       -0.000000048022 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10134232250     IErMin= 6 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 1.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.215D-02-0.184D-01-0.173D-01 0.789D-03 0.150D+00 0.883D+00
 Coeff:      0.215D-02-0.184D-01-0.173D-01 0.789D-03 0.150D+00 0.883D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.60D-07 MaxDP=1.28D-04 DE=-4.80D-08 OVMax= 9.47D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.09D-07    CP:  9.97D-01  1.09D+00  1.06D+00  1.21D+00  1.31D+00
                    CP:  1.37D+00
 E= -2905.10134236889     Delta-E=       -0.000000046392 Rises=F Damp=F
 DIIS: error= 9.18D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10134236889     IErMin= 7 ErrMin= 9.18D-06
 ErrMax= 9.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 3.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-02 0.367D-01-0.243D-01-0.352D+00-0.353D+00 0.446D+00
 Coeff-Com:  0.125D+01
 Coeff:     -0.172D-02 0.367D-01-0.243D-01-0.352D+00-0.353D+00 0.446D+00
 Coeff:      0.125D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.62D-07 MaxDP=1.55D-04 DE=-4.64D-08 OVMax= 1.81D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.52D-07    CP:  9.97D-01  1.09D+00  1.06D+00  1.25D+00  1.71D+00
                    CP:  2.43D+00  2.30D+00
 E= -2905.10134244567     Delta-E=       -0.000000076778 Rises=F Damp=F
 DIIS: error= 7.26D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10134244567     IErMin= 8 ErrMin= 7.26D-06
 ErrMax= 7.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 2.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.344D-02 0.401D-01 0.113D-01-0.146D+00-0.314D+00-0.887D+00
 Coeff-Com:  0.495D+00 0.180D+01
 Coeff:     -0.344D-02 0.401D-01 0.113D-01-0.146D+00-0.314D+00-0.887D+00
 Coeff:      0.495D+00 0.180D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.70D-06 MaxDP=2.65D-04 DE=-7.68D-08 OVMax= 3.56D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  9.97D-01  1.09D+00  1.06D+00  1.33D+00  2.38D+00
                    CP:  3.00D+00  3.00D+00  2.55D+00
 E= -2905.10134255430     Delta-E=       -0.000000108634 Rises=F Damp=F
 DIIS: error= 4.98D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10134255430     IErMin= 9 ErrMin= 4.98D-06
 ErrMax= 4.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-09 BMatP= 1.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.471D-04-0.161D-01 0.275D-01 0.256D+00 0.204D+00-0.857D+00
 Coeff-Com: -0.906D+00 0.793D+00 0.150D+01
 Coeff:      0.471D-04-0.161D-01 0.275D-01 0.256D+00 0.204D+00-0.857D+00
 Coeff:     -0.906D+00 0.793D+00 0.150D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.89D-06 MaxDP=2.71D-04 DE=-1.09D-07 OVMax= 4.17D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.25D-07    CP:  9.97D-01  1.09D+00  1.06D+00  1.41D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.52D+00
 E= -2905.10134261741     Delta-E=       -0.000000063109 Rises=F Damp=F
 DIIS: error= 2.28D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10134261741     IErMin=10 ErrMin= 2.28D-06
 ErrMax= 2.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 8.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-02-0.171D-01 0.536D-02 0.119D+00 0.154D+00-0.223D-01
 Coeff-Com: -0.411D+00-0.266D+00 0.465D+00 0.972D+00
 Coeff:      0.101D-02-0.171D-01 0.536D-02 0.119D+00 0.154D+00-0.223D-01
 Coeff:     -0.411D+00-0.266D+00 0.465D+00 0.972D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.63D-07 MaxDP=9.72D-05 DE=-6.31D-08 OVMax= 1.39D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.77D-07    CP:  9.97D-01  1.09D+00  1.07D+00  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
 E= -2905.10134262429     Delta-E=       -0.000000006876 Rises=F Damp=F
 DIIS: error= 1.39D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10134262429     IErMin=11 ErrMin= 1.39D-06
 ErrMax= 1.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-10 BMatP= 1.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-03-0.146D-02-0.220D-02-0.866D-02 0.738D-02 0.980D-01
 Coeff-Com:  0.369D-01-0.149D+00-0.105D+00 0.195D+00 0.930D+00
 Coeff:      0.198D-03-0.146D-02-0.220D-02-0.866D-02 0.738D-02 0.980D-01
 Coeff:      0.369D-01-0.149D+00-0.105D+00 0.195D+00 0.930D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=1.97D-05 DE=-6.88D-09 OVMax= 2.87D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.55D-08    CP:  9.97D-01  1.09D+00  1.07D+00  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
                    CP:  1.27D+00
 E= -2905.10134262545     Delta-E=       -0.000000001161 Rises=F Damp=F
 DIIS: error= 1.29D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10134262545     IErMin=12 ErrMin= 1.29D-06
 ErrMax= 1.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-10 BMatP= 5.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.341D-03 0.627D-02-0.266D-02-0.477D-01-0.558D-01 0.337D-01
 Coeff-Com:  0.166D+00 0.665D-01-0.213D+00-0.322D+00 0.269D+00 0.110D+01
 Coeff:     -0.341D-03 0.627D-02-0.266D-02-0.477D-01-0.558D-01 0.337D-01
 Coeff:      0.166D+00 0.665D-01-0.213D+00-0.322D+00 0.269D+00 0.110D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.28D-05 DE=-1.16D-09 OVMax= 2.20D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.34D-08    CP:  9.97D-01  1.09D+00  1.07D+00  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.47D+00  1.65D+00
 E= -2905.10134262636     Delta-E=       -0.000000000908 Rises=F Damp=F
 DIIS: error= 1.15D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10134262636     IErMin=13 ErrMin= 1.15D-06
 ErrMax= 1.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-10 BMatP= 4.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.226D-03 0.172D-02 0.212D-02 0.956D-02-0.644D-02-0.100D+00
 Coeff-Com: -0.526D-01 0.168D+00 0.112D+00-0.203D+00-0.102D+01-0.835D-01
 Coeff-Com:  0.217D+01
 Coeff:     -0.226D-03 0.172D-02 0.212D-02 0.956D-02-0.644D-02-0.100D+00
 Coeff:     -0.526D-01 0.168D+00 0.112D+00-0.203D+00-0.102D+01-0.835D-01
 Coeff:      0.217D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.14D-07 MaxDP=3.36D-05 DE=-9.08D-10 OVMax= 4.21D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.17D-08    CP:  9.97D-01  1.09D+00  1.07D+00  1.45D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.90D+00  2.95D+00  2.70D+00
 E= -2905.10134262818     Delta-E=       -0.000000001822 Rises=F Damp=F
 DIIS: error= 7.68D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10134262818     IErMin=14 ErrMin= 7.68D-07
 ErrMax= 7.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 3.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-03-0.494D-02 0.401D-02 0.540D-01 0.506D-01-0.102D+00
 Coeff-Com: -0.211D+00 0.625D-01 0.292D+00 0.168D+00-0.102D+01-0.117D+01
 Coeff-Com:  0.165D+01 0.123D+01
 Coeff:      0.167D-03-0.494D-02 0.401D-02 0.540D-01 0.506D-01-0.102D+00
 Coeff:     -0.211D+00 0.625D-01 0.292D+00 0.168D+00-0.102D+01-0.117D+01
 Coeff:      0.165D+01 0.123D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.42D-07 MaxDP=3.52D-05 DE=-1.82D-09 OVMax= 4.87D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.60D-07    CP:  9.97D-01  1.09D+00  1.07D+00  1.46D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  2.34D+00  3.00D+00  3.00D+00  2.20D+00
 E= -2905.10134262918     Delta-E=       -0.000000001006 Rises=F Damp=F
 DIIS: error= 2.98D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10134262918     IErMin=15 ErrMin= 2.98D-07
 ErrMax= 2.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-11 BMatP= 1.81D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-03-0.277D-02 0.678D-03 0.179D-01 0.231D-01 0.425D-02
 Coeff-Com: -0.663D-01-0.462D-01 0.690D-01 0.163D+00 0.334D-01-0.464D+00
 Coeff-Com: -0.264D+00 0.501D+00 0.103D+01
 Coeff:      0.165D-03-0.277D-02 0.678D-03 0.179D-01 0.231D-01 0.425D-02
 Coeff:     -0.663D-01-0.462D-01 0.690D-01 0.163D+00 0.334D-01-0.464D+00
 Coeff:     -0.264D+00 0.501D+00 0.103D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.13D-07 MaxDP=1.74D-05 DE=-1.01D-09 OVMax= 2.34D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.57D-08    CP:  9.97D-01  1.09D+00  1.07D+00  1.47D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  2.53D+00  3.00D+00  3.00D+00  2.82D+00  1.48D+00
 E= -2905.10134262934     Delta-E=       -0.000000000151 Rises=F Damp=F
 DIIS: error= 6.56D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10134262934     IErMin=16 ErrMin= 6.56D-08
 ErrMax= 6.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-12 BMatP= 4.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.213D-05 0.482D-03-0.741D-03-0.732D-02-0.624D-02 0.247D-01
 Coeff-Com:  0.280D-01-0.217D-01-0.479D-01-0.324D-02 0.225D+00 0.137D+00
 Coeff-Com: -0.391D+00-0.148D+00 0.217D+00 0.994D+00
 Coeff:     -0.213D-05 0.482D-03-0.741D-03-0.732D-02-0.624D-02 0.247D-01
 Coeff:      0.280D-01-0.217D-01-0.479D-01-0.324D-02 0.225D+00 0.137D+00
 Coeff:     -0.391D+00-0.148D+00 0.217D+00 0.994D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.90D-08 MaxDP=6.16D-06 DE=-1.51D-10 OVMax= 5.35D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.07D-08    CP:  9.97D-01  1.09D+00  1.07D+00  1.47D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  2.57D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.30D+00
 E= -2905.10134262947     Delta-E=       -0.000000000134 Rises=F Damp=F
 DIIS: error= 1.83D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10134262947     IErMin=17 ErrMin= 1.83D-08
 ErrMax= 1.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 5.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.306D-04 0.663D-03-0.415D-03-0.550D-02-0.668D-02 0.835D-02
 Coeff-Com:  0.190D-01 0.293D-02-0.280D-01-0.305D-01 0.681D-01 0.124D+00
 Coeff-Com: -0.776D-01-0.136D+00-0.116D+00 0.318D+00 0.860D+00
 Coeff:     -0.306D-04 0.663D-03-0.415D-03-0.550D-02-0.668D-02 0.835D-02
 Coeff:      0.190D-01 0.293D-02-0.280D-01-0.305D-01 0.681D-01 0.124D+00
 Coeff:     -0.776D-01-0.136D+00-0.116D+00 0.318D+00 0.860D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.70D-09 MaxDP=1.76D-06 DE=-1.34D-10 OVMax= 1.03D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.81D-09    CP:  9.97D-01  1.09D+00  1.07D+00  1.47D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  2.57D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.43D+00  1.22D+00
 E= -2905.10134262938     Delta-E=        0.000000000093 Rises=F Damp=F
 DIIS: error= 1.63D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2905.10134262947     IErMin=18 ErrMin= 1.63D-08
 ErrMax= 1.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-13 BMatP= 1.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-05-0.963D-04 0.114D-03 0.136D-02 0.116D-02-0.412D-02
 Coeff-Com: -0.550D-02 0.392D-02 0.862D-02 0.788D-03-0.385D-01-0.271D-01
 Coeff-Com:  0.684D-01 0.285D-01-0.345D-01-0.179D+00-0.301D-01 0.121D+01
 Coeff:      0.102D-05-0.963D-04 0.114D-03 0.136D-02 0.116D-02-0.412D-02
 Coeff:     -0.550D-02 0.392D-02 0.862D-02 0.788D-03-0.385D-01-0.271D-01
 Coeff:      0.684D-01 0.285D-01-0.345D-01-0.179D+00-0.301D-01 0.121D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.40D-09 MaxDP=6.91D-07 DE= 9.28D-11 OVMax= 3.53D-07

 Error on total polarization charges =  0.01637
 SCF Done:  E(UBHandHLYP) =  -2905.10134263     A.U. after   18 cycles
            NFock= 18  Conv=0.34D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900695842474D+03 PE=-1.118650061927D+04 EE= 3.224706433718D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 22 21:31:09 2021, MaxMem=  4294967296 cpu:      8317.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.96449122D+02


 **** Warning!!: The largest beta MO coefficient is  0.96050283D+02

 Leave Link  801 at Thu Jul 22 21:31:09 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 22 21:31:11 2021, MaxMem=  4294967296 cpu:        21.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 21:31:11 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 21:45:57 2021, MaxMem=  4294967296 cpu:     14110.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.09D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.29D+01 6.30D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.27D-01 8.11D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.20D-03 4.03D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.84D-05 7.02D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.60D-07 7.82D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.87D-09 6.83D-06.
     33 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.75D-11 4.85D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.42D-13 3.40D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.60D-15 3.86D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.75D-16 1.38D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   864 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 23:18:37 2021, MaxMem=  4294967296 cpu:     88859.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Thu Jul 22 23:18:56 2021, MaxMem=  4294967296 cpu:       295.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 23:18:56 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 23:28:50 2021, MaxMem=  4294967296 cpu:      9490.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.61221903D-02-3.05166749D+00 4.21875984D+00
 Polarizability= 2.47441879D+02-1.04382233D-01 2.03226705D+02
                -1.78347217D-01 1.47322872D+00 2.00248442D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000003405   -0.000003019   -0.000000354
      2        6          -0.000000561   -0.000002601   -0.000001227
      3        6          -0.000000637   -0.000003819   -0.000002478
      4        1          -0.000000432   -0.000007042   -0.000004290
      5        1           0.000000368   -0.000004957   -0.000000382
      6        1          -0.000000406   -0.000001785   -0.000004625
      7        6          -0.000000783   -0.000000267    0.000004289
      8        1          -0.000001891   -0.000000783    0.000004588
      9        1           0.000000497    0.000003491    0.000001318
     10        1           0.000000656   -0.000000037    0.000005070
     11        6          -0.000001534    0.000002221   -0.000005956
     12        8           0.000004548    0.000004524   -0.000000638
     13        7           0.000003476   -0.000002539    0.000003135
     14        1          -0.000003149   -0.000010341   -0.000001096
     15        1          -0.000001235   -0.000001336    0.000004460
     16       29           0.000002131    0.000005378    0.000001828
     17        1           0.000000408   -0.000002752    0.000004084
     18        1           0.000000141   -0.000003161   -0.000002052
     19        1          -0.000000364    0.000002235   -0.000002296
     20        6           0.000000061   -0.000000276   -0.000000279
     21        6           0.000000283   -0.000000040    0.000002089
     22        1           0.000000008    0.000006334    0.000002913
     23        6           0.000000759    0.000004048    0.000004783
     24        1           0.000000295    0.000004371    0.000005806
     25        8          -0.000001652    0.000004404   -0.000005416
     26        6          -0.000000822    0.000000147    0.000000790
     27        1           0.000000132   -0.000000528    0.000002068
     28        7          -0.000001637   -0.000001401    0.000004268
     29        6          -0.000002428    0.000003009   -0.000002634
     30        8           0.000000092    0.000003448   -0.000008396
     31        1          -0.000001213    0.000007339   -0.000007041
     32        1           0.000000613    0.000003694    0.000007044
     33       17           0.000003457    0.000005889    0.000002830
     34        1           0.000000872   -0.000006435    0.000001768
     35        1           0.000000860   -0.000008555   -0.000003692
     36        8          -0.000000602    0.000003125   -0.000005224
     37        1          -0.000001420    0.000004969   -0.000008330
     38        1          -0.000000198   -0.000003096   -0.000002339
     39        1           0.000001486   -0.000001256    0.000005183
     40        1           0.000003224   -0.000002598    0.000000433
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000010341 RMS     0.000003507
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 23:28:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000006727 RMS     0.000001575
 Search for a local minimum.
 Step number  15 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15746D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.17D-08 DEPred=-5.63D-07 R= 1.63D-01
 Trust test= 1.63D-01 RLast= 3.18D-02 DXMaxT set to 8.41D-02
 ITU=  0  1 -1  0  0  0 -1  0  0  0 -1  0  0 -1  0
     Eigenvalues ---    0.00062   0.00092   0.00117   0.00192   0.00210
     Eigenvalues ---    0.00218   0.00249   0.00280   0.00316   0.00342
     Eigenvalues ---    0.00663   0.00836   0.00856   0.01177   0.01222
     Eigenvalues ---    0.01564   0.01702   0.01991   0.02006   0.02554
     Eigenvalues ---    0.02950   0.03090   0.03499   0.03531   0.03839
     Eigenvalues ---    0.03881   0.04096   0.04247   0.04490   0.04586
     Eigenvalues ---    0.04614   0.04713   0.04722   0.04770   0.04797
     Eigenvalues ---    0.04832   0.04859   0.04891   0.04914   0.04934
     Eigenvalues ---    0.05029   0.05065   0.05084   0.05210   0.05421
     Eigenvalues ---    0.05655   0.05792   0.05842   0.06383   0.07910
     Eigenvalues ---    0.08141   0.09266   0.09374   0.12666   0.12700
     Eigenvalues ---    0.12881   0.13028   0.13191   0.13729   0.13979
     Eigenvalues ---    0.14431   0.14568   0.15201   0.15286   0.15741
     Eigenvalues ---    0.15874   0.16159   0.16238   0.17666   0.17846
     Eigenvalues ---    0.18858   0.19456   0.19478   0.19651   0.21257
     Eigenvalues ---    0.21394   0.23825   0.24740   0.27503   0.27737
     Eigenvalues ---    0.30526   0.30627   0.31419   0.31688   0.31929
     Eigenvalues ---    0.32202   0.34128   0.34376   0.34973   0.35018
     Eigenvalues ---    0.35033   0.35057   0.35192   0.35194   0.35312
     Eigenvalues ---    0.35341   0.35537   0.35645   0.36078   0.36159
     Eigenvalues ---    0.36194   0.36234   0.36992   0.37208   0.46752
     Eigenvalues ---    0.46930   0.47752   0.47836   0.49914   0.50373
     Eigenvalues ---    0.54985   0.55022   0.80526   0.81399
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12
 RFO step:  Lambda=-2.40542059D-09.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC= -6.43D-06 SmlDif=  1.00D-05
 RMS Error=  0.1483011120D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.96572   -0.00961    0.04229    0.00160
 Iteration  1 RMS(Cart)=  0.00104872 RMS(Int)=  0.00000073
 Iteration  2 RMS(Cart)=  0.00000071 RMS(Int)=  0.00000065
 ITry= 1 IFail=0 DXMaxC= 4.66D-03 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91821   0.00000   0.00004   0.00001   0.00005   2.91826
    R2        2.85340   0.00000  -0.00002  -0.00001  -0.00003   2.85337
    R3        2.78959   0.00000   0.00002   0.00000   0.00003   2.78961
    R4        2.05213   0.00000  -0.00001   0.00000  -0.00001   2.05212
    R5        2.88069   0.00000  -0.00001   0.00000  -0.00001   2.88068
    R6        2.88308   0.00000   0.00000  -0.00001   0.00000   2.88308
    R7        2.05566   0.00000   0.00000   0.00000   0.00000   2.05566
    R8        2.05222   0.00000   0.00000   0.00000   0.00000   2.05222
    R9        2.05077   0.00000   0.00000   0.00000   0.00000   2.05077
   R10        2.04727   0.00000   0.00000   0.00000   0.00000   2.04727
   R11        2.05299   0.00000  -0.00001   0.00000  -0.00001   2.05298
   R12        2.05372   0.00000   0.00001   0.00001   0.00001   2.05374
   R13        2.04956   0.00000   0.00000   0.00000   0.00000   2.04956
   R14        2.29889   0.00000   0.00000  -0.00002  -0.00002   2.29887
   R15        2.45018   0.00000   0.00001   0.00000   0.00001   2.45019
   R16        3.81241   0.00000   0.00004   0.00000   0.00004   3.81245
   R17        1.90409   0.00000   0.00000   0.00000  -0.00001   1.90408
   R18        1.90807   0.00000   0.00000  -0.00001  -0.00001   1.90807
   R19        3.88472   0.00000   0.00012   0.00000   0.00013   3.88484
   R20        3.87358   0.00000   0.00006   0.00005   0.00011   3.87369
   R21        3.82898   0.00000   0.00027   0.00009   0.00036   3.82933
   R22        4.62400   0.00000  -0.00031  -0.00022  -0.00053   4.62347
   R23        2.05559   0.00000   0.00000   0.00000   0.00000   2.05558
   R24        2.05229   0.00000   0.00000   0.00000   0.00000   2.05229
   R25        2.04720   0.00000   0.00000   0.00000   0.00000   2.04720
   R26        2.88084   0.00000  -0.00001   0.00001   0.00000   2.88084
   R27        2.05076   0.00000   0.00000   0.00000   0.00000   2.05076
   R28        2.88296   0.00000   0.00000   0.00000   0.00000   2.88297
   R29        2.91681   0.00000   0.00001  -0.00002  -0.00001   2.91680
   R30        2.05342   0.00000   0.00000   0.00000   0.00000   2.05342
   R31        2.05325   0.00000   0.00000   0.00000   0.00000   2.05326
   R32        2.04957   0.00000   0.00000   0.00000   0.00000   2.04957
   R33        2.45057   0.00000   0.00001   0.00000   0.00001   2.45059
   R34        1.81687   0.00000   0.00000   0.00000   0.00000   1.81686
   R35        2.78861   0.00000   0.00000  -0.00002  -0.00001   2.78860
   R36        2.85413   0.00000  -0.00002   0.00002   0.00000   2.85413
   R37        2.05280   0.00000  -0.00001   0.00001   0.00000   2.05280
   R38        1.90883   0.00000   0.00000   0.00000   0.00000   1.90883
   R39        1.90407   0.00000   0.00000   0.00000   0.00000   1.90408
   R40        2.29835   0.00000  -0.00002   0.00001  -0.00001   2.29834
   R41        1.81690   0.00000   0.00000   0.00000   0.00000   1.81690
    A1        2.00951   0.00000  -0.00021   0.00000  -0.00022   2.00930
    A2        1.96338   0.00000  -0.00005  -0.00003  -0.00007   1.96330
    A3        1.89235   0.00000   0.00003  -0.00004  -0.00001   1.89234
    A4        1.87368   0.00000   0.00002   0.00002   0.00004   1.87372
    A5        1.83415   0.00000   0.00014   0.00000   0.00015   1.83429
    A6        1.88290   0.00000   0.00009   0.00006   0.00015   1.88305
    A7        1.97206   0.00000   0.00000   0.00001   0.00001   1.97207
    A8        1.96437  -0.00001  -0.00004   0.00002  -0.00002   1.96435
    A9        1.80968   0.00000   0.00002  -0.00003   0.00000   1.80968
   A10        1.94919   0.00000  -0.00001  -0.00001  -0.00002   1.94917
   A11        1.86861   0.00000   0.00002  -0.00001   0.00001   1.86862
   A12        1.89009   0.00000   0.00002   0.00001   0.00003   1.89012
   A13        1.94286   0.00000   0.00001   0.00001   0.00002   1.94288
   A14        1.90574   0.00000  -0.00001  -0.00001  -0.00002   1.90572
   A15        1.95373   0.00000   0.00000   0.00000   0.00000   1.95372
   A16        1.88273   0.00000   0.00001   0.00000   0.00001   1.88274
   A17        1.89170   0.00000   0.00000   0.00000   0.00000   1.89170
   A18        1.88488   0.00000   0.00000   0.00000  -0.00001   1.88487
   A19        1.96826   0.00000   0.00000   0.00001   0.00001   1.96827
   A20        1.94098   0.00000  -0.00001   0.00000  -0.00001   1.94097
   A21        1.91482   0.00000   0.00001  -0.00001   0.00000   1.91483
   A22        1.88401   0.00000  -0.00001  -0.00001  -0.00002   1.88399
   A23        1.87479   0.00000   0.00003   0.00002   0.00005   1.87484
   A24        1.87757   0.00000  -0.00002  -0.00001  -0.00003   1.87754
   A25        2.13801   0.00000   0.00004   0.00002   0.00006   2.13807
   A26        2.01360   0.00000  -0.00004  -0.00002  -0.00006   2.01354
   A27        2.13116   0.00000   0.00001   0.00000   0.00001   2.13117
   A28        2.02437   0.00000   0.00001   0.00002   0.00004   2.02441
   A29        1.91038   0.00000   0.00001   0.00000   0.00001   1.91039
   A30        1.92337   0.00000  -0.00003   0.00001  -0.00002   1.92335
   A31        1.97142   0.00000   0.00004   0.00005   0.00009   1.97151
   A32        1.85341   0.00000  -0.00008   0.00003  -0.00005   1.85336
   A33        1.98507   0.00000  -0.00008  -0.00011  -0.00019   1.98488
   A34        1.81389   0.00000   0.00013   0.00002   0.00015   1.81405
   A35        1.40602   0.00000  -0.00001   0.00001  -0.00001   1.40602
   A36        2.84194   0.00000  -0.00023  -0.00046  -0.00068   2.84125
   A37        1.59276   0.00000  -0.00014  -0.00006  -0.00020   1.59256
   A38        1.75821   0.00000   0.00007   0.00016   0.00023   1.75843
   A39        1.78274   0.00000   0.00001  -0.00007  -0.00006   1.78268
   A40        2.78454   0.00000  -0.00052   0.00000  -0.00052   2.78402
   A41        1.71069   0.00000   0.00058  -0.00004   0.00053   1.71122
   A42        1.40387   0.00000  -0.00008  -0.00004  -0.00012   1.40376
   A43        1.67020   0.00000   0.00011   0.00032   0.00043   1.67063
   A44        1.77911   0.00000  -0.00005   0.00004  -0.00001   1.77911
   A45        1.89168   0.00000   0.00000   0.00000   0.00000   1.89168
   A46        1.94248   0.00000  -0.00002  -0.00001  -0.00003   1.94246
   A47        1.88260   0.00000   0.00000   0.00000   0.00000   1.88260
   A48        1.95374   0.00000   0.00000   0.00000   0.00000   1.95374
   A49        1.88498   0.00000   0.00000   0.00000   0.00001   1.88498
   A50        1.90616   0.00000   0.00001   0.00001   0.00002   1.90618
   A51        1.86854   0.00000   0.00000   0.00000   0.00000   1.86854
   A52        1.88929   0.00000   0.00001  -0.00001   0.00000   1.88929
   A53        1.80964   0.00000   0.00002   0.00000   0.00002   1.80965
   A54        1.94939   0.00000   0.00003   0.00000   0.00003   1.94942
   A55        1.97234   0.00000  -0.00001  -0.00002  -0.00003   1.97231
   A56        1.96468   0.00000  -0.00004   0.00003  -0.00001   1.96467
   A57        1.94166   0.00000  -0.00001   0.00001   0.00000   1.94166
   A58        1.96825   0.00000  -0.00002   0.00002   0.00000   1.96824
   A59        1.91482   0.00000   0.00002  -0.00001   0.00001   1.91483
   A60        1.88474   0.00000  -0.00001   0.00002   0.00001   1.88475
   A61        1.87791   0.00000   0.00000   0.00000   0.00000   1.87791
   A62        1.87300   0.00000   0.00002  -0.00004  -0.00002   1.87298
   A63        1.93075   0.00000   0.00000   0.00000   0.00000   1.93074
   A64        1.96405   0.00000  -0.00001   0.00003   0.00002   1.96407
   A65        2.01459   0.00000  -0.00010   0.00008  -0.00002   2.01458
   A66        1.89356   0.00000   0.00003  -0.00001   0.00002   1.89357
   A67        1.87242   0.00000   0.00001  -0.00002  -0.00001   1.87241
   A68        1.87962   0.00000   0.00000  -0.00004  -0.00004   1.87958
   A69        1.83092   0.00000   0.00007  -0.00005   0.00002   1.83095
   A70        1.97110   0.00000   0.00006  -0.00006   0.00000   1.97110
   A71        1.79674   0.00000  -0.00002   0.00008   0.00006   1.79680
   A72        1.99956   0.00000   0.00003  -0.00002   0.00002   1.99957
   A73        1.92429   0.00000  -0.00002   0.00002   0.00000   1.92430
   A74        1.91035   0.00000  -0.00005   0.00000  -0.00004   1.91031
   A75        1.85445   0.00000  -0.00001  -0.00001  -0.00002   1.85442
   A76        2.01424   0.00000  -0.00003   0.00002  -0.00001   2.01423
   A77        2.13188   0.00000   0.00002   0.00000   0.00002   2.13190
   A78        2.13653   0.00000   0.00001  -0.00002  -0.00001   2.13652
   A79        2.01874   0.00000  -0.00001  -0.00004  -0.00004   2.01869
   A80        1.93124   0.00000   0.00001   0.00000   0.00000   1.93125
    D1       -1.34694   0.00000  -0.00022   0.00031   0.00010  -1.34684
    D2        0.88080   0.00000  -0.00026   0.00032   0.00006   0.88086
    D3        2.91941   0.00000  -0.00025   0.00033   0.00008   2.91950
    D4        2.78202   0.00000  -0.00003   0.00031   0.00028   2.78230
    D5       -1.27343   0.00000  -0.00008   0.00032   0.00024  -1.27319
    D6        0.76519   0.00000  -0.00007   0.00033   0.00026   0.76545
    D7        0.70116   0.00000  -0.00014   0.00029   0.00014   0.70130
    D8        2.92890   0.00000  -0.00019   0.00030   0.00011   2.92901
    D9       -1.31567   0.00000  -0.00017   0.00030   0.00013  -1.31554
   D10       -2.27832   0.00000   0.00118   0.00038   0.00156  -2.27676
   D11        0.89384   0.00000   0.00101   0.00040   0.00141   0.89525
   D12       -0.07724   0.00000   0.00098   0.00036   0.00133  -0.07590
   D13        3.09492   0.00000   0.00081   0.00038   0.00119   3.09611
   D14        1.92419   0.00000   0.00116   0.00043   0.00159   1.92578
   D15       -1.18684   0.00000   0.00099   0.00045   0.00144  -1.18539
   D16       -1.68416  -0.00001  -0.00123  -0.00081  -0.00204  -1.68620
   D17        0.34795   0.00000  -0.00133  -0.00077  -0.00210   0.34584
   D18        2.36809   0.00000  -0.00116  -0.00071  -0.00187   2.36622
   D19        2.37081   0.00000  -0.00093  -0.00081  -0.00174   2.36907
   D20       -1.88027   0.00000  -0.00104  -0.00077  -0.00180  -1.88207
   D21        0.13987   0.00000  -0.00087  -0.00070  -0.00157   0.13830
   D22        0.40220   0.00000  -0.00115  -0.00085  -0.00200   0.40021
   D23        2.43431   0.00000  -0.00126  -0.00080  -0.00206   2.43225
   D24       -1.82874   0.00000  -0.00109  -0.00074  -0.00183  -1.83056
   D25       -0.91409   0.00000  -0.00011   0.00013   0.00002  -0.91407
   D26       -2.99085   0.00000  -0.00011   0.00013   0.00001  -2.99084
   D27        1.20616   0.00000  -0.00010   0.00014   0.00003   1.20620
   D28        3.13342   0.00000  -0.00004   0.00010   0.00006   3.13348
   D29        1.05667   0.00000  -0.00005   0.00009   0.00004   1.05671
   D30       -1.02951   0.00000  -0.00004   0.00011   0.00007  -1.02944
   D31        1.06724   0.00000  -0.00007   0.00010   0.00003   1.06727
   D32       -1.00952   0.00000  -0.00008   0.00010   0.00002  -1.00950
   D33       -3.09569   0.00000  -0.00007   0.00011   0.00004  -3.09565
   D34        0.90752   0.00000  -0.00003  -0.00008  -0.00011   0.90740
   D35       -1.21172   0.00000  -0.00001  -0.00007  -0.00009  -1.21181
   D36        2.99644   0.00000   0.00001  -0.00005  -0.00004   2.99640
   D37       -3.13590   0.00000  -0.00007  -0.00005  -0.00013  -3.13603
   D38        1.02805   0.00000  -0.00005  -0.00005  -0.00010   1.02794
   D39       -1.04697   0.00000  -0.00003  -0.00003  -0.00006  -1.04703
   D40       -1.08259   0.00000  -0.00004  -0.00007  -0.00011  -1.08270
   D41        3.08136   0.00000  -0.00002  -0.00006  -0.00009   3.08127
   D42        1.00634   0.00000   0.00000  -0.00004  -0.00004   1.00629
   D43       -0.02880   0.00000  -0.00058   0.00019  -0.00039  -0.02918
   D44        3.08019   0.00000  -0.00040   0.00017  -0.00023   3.07996
   D45        3.11253   0.00000   0.00019   0.00001   0.00020   3.11273
   D46        0.00137   0.00000   0.00003   0.00003   0.00005   0.00143
   D47        0.08777   0.00000   0.00000  -0.00048  -0.00047   0.08730
   D48       -1.66828   0.00000   0.00012  -0.00007   0.00004  -1.66824
   D49       -2.72484   0.00000   0.00051  -0.00050   0.00001  -2.72483
   D50        1.77115   0.00000   0.00058  -0.00054   0.00004   1.77119
   D51       -0.12699   0.00000   0.00053   0.00065   0.00118  -0.12581
   D52        2.71328   0.00000   0.00030   0.00018   0.00047   2.71375
   D53        1.05180   0.00000   0.00072   0.00049   0.00121   1.05301
   D54       -1.86590   0.00000   0.00055   0.00049   0.00103  -1.86487
   D55       -2.31823   0.00000   0.00055   0.00070   0.00125  -2.31699
   D56        0.52204   0.00000   0.00031   0.00022   0.00053   0.52257
   D57       -1.13944   0.00000   0.00074   0.00053   0.00127  -1.13817
   D58        2.22604   0.00000   0.00056   0.00053   0.00109   2.22714
   D59        1.95750   0.00000   0.00060   0.00071   0.00130   1.95880
   D60       -1.48541   0.00000   0.00036   0.00023   0.00059  -1.48482
   D61        3.13629   0.00000   0.00079   0.00054   0.00133   3.13762
   D62        0.21859   0.00000   0.00061   0.00054   0.00115   0.21974
   D63       -0.90416   0.00000   0.00044   0.00026   0.00069  -0.90346
   D64       -2.97900   0.00000   0.00044   0.00022   0.00066  -2.97834
   D65        1.29904   0.00000   0.00045   0.00019   0.00064   1.29969
   D66       -2.60336   0.00000   0.00060   0.00074   0.00134  -2.60202
   D67        1.60499   0.00000   0.00060   0.00070   0.00130   1.60629
   D68       -0.40016   0.00000   0.00061   0.00068   0.00128  -0.39887
   D69        0.17748   0.00000   0.00005   0.00072   0.00077   0.17825
   D70       -1.89736   0.00000   0.00005   0.00068   0.00074  -1.89663
   D71        2.38068   0.00000   0.00006   0.00066   0.00072   2.38140
   D72        1.94348   0.00000  -0.00002   0.00072   0.00069   1.94417
   D73       -0.13136   0.00000  -0.00002   0.00068   0.00066  -0.13071
   D74       -2.13651   0.00000  -0.00001   0.00065   0.00064  -2.13587
   D75        2.75683   0.00000  -0.00038  -0.00097  -0.00136   2.75547
   D76        1.60906   0.00000  -0.00055  -0.00082  -0.00137   1.60770
   D77       -0.12108   0.00000  -0.00024  -0.00051  -0.00075  -0.12183
   D78       -1.75918   0.00000  -0.00035  -0.00082  -0.00117  -1.76035
   D79       -1.06978   0.00000   0.00014  -0.00006   0.00008  -1.06970
   D80       -3.13507   0.00000   0.00011  -0.00005   0.00006  -3.13500
   D81        0.91160   0.00000   0.00016  -0.00007   0.00008   0.91168
   D82        3.09344   0.00000   0.00015  -0.00005   0.00010   3.09354
   D83        1.02815   0.00000   0.00012  -0.00004   0.00008   1.02823
   D84       -1.20836   0.00000   0.00016  -0.00006   0.00010  -1.20826
   D85        1.00686   0.00000   0.00014  -0.00006   0.00007   1.00693
   D86       -1.05843   0.00000   0.00011  -0.00005   0.00006  -1.05837
   D87        2.98824   0.00000   0.00015  -0.00008   0.00008   2.98832
   D88       -3.08430   0.00000   0.00016  -0.00018  -0.00002  -3.08432
   D89        1.07821   0.00000   0.00019  -0.00022  -0.00003   1.07817
   D90       -1.00844   0.00000   0.00016  -0.00017  -0.00001  -1.00845
   D91       -1.03145   0.00000   0.00018  -0.00019  -0.00001  -1.03145
   D92        3.13106   0.00000   0.00021  -0.00023  -0.00002   3.13104
   D93        1.04442   0.00000   0.00019  -0.00018   0.00000   1.04442
   D94        1.20915   0.00000   0.00015  -0.00019  -0.00004   1.20912
   D95       -0.91153   0.00000   0.00018  -0.00023  -0.00005  -0.91158
   D96       -2.99817   0.00000   0.00016  -0.00018  -0.00003  -2.99820
   D97       -0.76516   0.00000   0.00022   0.00000   0.00022  -0.76495
   D98       -2.92235   0.00000   0.00029  -0.00006   0.00023  -2.92212
   D99        1.31282   0.00000   0.00023  -0.00004   0.00020   1.31302
   D100      -2.78202   0.00000   0.00021   0.00001   0.00022  -2.78180
   D101       1.34398   0.00000   0.00028  -0.00005   0.00023   1.34421
   D102      -0.70403   0.00000   0.00023  -0.00003   0.00020  -0.70383
   D103       1.27263   0.00000   0.00022   0.00000   0.00022   1.27285
   D104      -0.88456   0.00000   0.00029  -0.00006   0.00023  -0.88432
   D105      -2.93257   0.00000   0.00024  -0.00004   0.00020  -2.93237
   D106      -3.10635   0.00000  -0.00006   0.00008   0.00002  -3.10632
   D107       0.00095   0.00000   0.00001   0.00004   0.00005   0.00100
   D108      -2.43128   0.00000   0.00022  -0.00090  -0.00068  -2.43196
   D109      -0.43207   0.00000   0.00022  -0.00083  -0.00061  -0.43267
   D110       1.60182   0.00000   0.00017  -0.00083  -0.00066   1.60116
   D111      -0.19695   0.00000   0.00010  -0.00080  -0.00070  -0.19765
   D112       1.80226   0.00000   0.00010  -0.00072  -0.00063   1.80164
   D113      -2.44704   0.00000   0.00005  -0.00073  -0.00068  -2.44772
   D114       1.76580   0.00000   0.00019  -0.00088  -0.00069   1.76511
   D115      -2.51817   0.00000   0.00019  -0.00081  -0.00062  -2.51879
   D116      -0.48429   0.00000   0.00014  -0.00081  -0.00067  -0.48496
   D117      -0.86126   0.00000  -0.00035   0.00046   0.00011  -0.86115
   D118       2.31473   0.00000  -0.00042   0.00051   0.00008   2.31481
   D119      -3.06593   0.00000  -0.00027   0.00038   0.00011  -3.06582
   D120       0.11006   0.00000  -0.00035   0.00043   0.00008   0.11014
   D121       1.22160   0.00000  -0.00032   0.00046   0.00014   1.22174
   D122      -1.88560   0.00000  -0.00039   0.00051   0.00012  -1.88549
   D123      -3.06753   0.00000   0.00033   0.00022   0.00056  -3.06698
   D124       0.03736   0.00000   0.00041   0.00018   0.00058   0.03795
         Item               Value     Threshold  Converged?
 Maximum Force            0.000007     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.004665     0.001800     NO 
 RMS     Displacement     0.001049     0.001200     YES
 Predicted change in Energy=-2.466141D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 23:28:50 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.806134   -0.388018    0.888366
      2          6           0        4.083379    0.479987    0.886313
      3          6           0        5.358891   -0.337185    1.056779
      4          1           0        5.299511   -0.984984    1.926378
      5          1           0        6.197624    0.336422    1.199903
      6          1           0        5.566245   -0.949924    0.187732
      7          6           0        4.162437    1.401645   -0.326921
      8          1           0        3.263807    1.997006   -0.462024
      9          1           0        4.329965    0.836341   -1.239871
     10          1           0        4.993041    2.089280   -0.210433
     11          6           0        2.535296   -1.133100   -0.396705
     12          8           0        1.452906   -1.107641   -0.951393
     13          7           0        1.594250    0.391413    1.209289
     14          1           0        1.383490    0.295626    2.189930
     15          1           0        1.760349    1.374829    1.051783
     16         29           0        0.009020   -0.046768   -0.024093
     17          1           0       -3.987418    1.138207    1.724859
     18          1           0       -5.250534   -0.970942    1.967670
     19          1           0       -5.551866   -0.998473    0.234561
     20          6           0       -5.343767   -0.353078    1.079410
     21          6           0       -4.093158    0.490042    0.857714
     22          1           0       -4.384160    0.770028   -1.274596
     23          6           0       -4.218108    1.368755   -0.383134
     24          1           0       -3.339615    1.985450   -0.551952
     25          8           0       -3.513543   -1.844543   -0.830794
     26          6           0       -2.794372   -0.343933    0.864621
     27          1           0       -6.196901    0.303093    1.218338
     28          7           0       -1.597659    0.475415    1.136884
     29          6           0       -2.522228   -1.130729   -0.395543
     30          8           0       -1.437420   -1.126218   -0.945441
     31          1           0       -3.256511   -2.338984   -1.614271
     32          1           0       -5.065483    2.036933   -0.274397
     33         17           0        0.029258    2.008626   -1.351105
     34          1           0        3.977467    1.095871    1.776707
     35          1           0        2.916643   -1.159414    1.644664
     36          8           0        3.526997   -1.832961   -0.852614
     37          1           0        3.273499   -2.297480   -1.655342
     38          1           0       -2.868681   -1.090890    1.649842
     39          1           0       -1.764415    1.436245    0.873600
     40          1           0       -1.414015    0.482329    2.127576
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544277   0.000000
     3  C    2.558811   1.524389   0.000000
     4  H    2.766001   2.169528   1.085989   0.000000
     5  H    3.481964   2.142191   1.085221   1.755132   0.000000
     6  H    2.902557   2.175214   1.083369   1.759337   1.754371
     7  C    2.553306   1.525661   2.523818   3.473657   2.758238
     8  H    2.778734   2.188849   3.484909   4.329067   3.758567
     9  H    2.889724   2.169897   2.776771   3.779203   3.112968
    10  H    3.482374   2.149456   2.761776   3.756459   2.551975
    11  C    1.509937   2.577741   3.273957   3.613799   4.256913
    12  O    2.394535   3.580100   4.459045   4.805516   5.406084
    13  N    1.476200   2.511557   3.837530   4.017168   4.603712
    14  H    2.045814   3.003798   4.181901   4.128515   4.915049
    15  H    2.056211   2.494912   3.985038   4.342730   4.559566
    16  Cu   2.961905   4.207934   5.465689   5.716107   6.320113
    17  H    7.012948   8.140895   9.485600   9.528672  10.230030
    18  H    8.149515   9.507704  10.667299  10.550135  11.548116
    19  H    8.405730   9.769779  10.961660  10.982478  11.864416
    20  C    8.152215   9.465852  10.702694  10.695608  11.562597
    21  C    6.955010   8.176593   9.490267   9.567652  10.297615
    22  H    7.597355   8.743733  10.079101  10.348902  10.875905
    23  C    7.351391   8.444885   9.833743  10.072686  10.585802
    24  H    6.743746   7.709466   9.145856   9.465733   9.836017
    25  O    6.709344   8.128045   9.195387   9.274198  10.158105
    26  C    5.600730   6.926959   8.155530   8.188358   9.023929
    27  H    9.035550  10.287161  11.574645  11.589994  12.394584
    28  N    4.494516   5.686563   7.004308   7.094154   7.796777
    29  C    5.530958   6.918931   8.053012   8.160402   8.985200
    30  O    4.681403   6.034437   7.128906   7.324857   8.064472
    31  H    6.842889   8.250667   9.239419   9.358153  10.220472
    32  H    8.318339   9.352700  10.773859  11.018552  11.485768
    33  Cl   4.297694   4.876338   6.301248   6.890512   6.881326
    34  H    2.088802   1.087810   2.116667   2.469850   2.416312
    35  H    1.085933   2.150350   2.643151   2.405795   3.633205
    36  O    2.374556   2.946720   3.039567   3.403479   4.006408
    37  H    3.214798   3.851005   3.942996   4.319270   4.862137
    38  H    5.768657   7.168108   8.283281   8.173558   9.188991
    39  H    4.921186   5.925477   7.343031   7.541203   8.044262
    40  H    4.483615   5.635785   6.905828   6.874948   7.669349
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786651   0.000000
     8  H    3.795761   1.086390   0.000000
     9  H    2.599458   1.086790   1.757521   0.000000
    10  H    3.118310   1.084580   1.749875   1.751933   0.000000
    11  C    3.092212   3.012871   3.214430   2.794721   4.056962
    12  O    4.271070   3.745403   3.627352   3.484215   4.827202
    13  N    4.315032   3.158495   2.856333   3.698713   4.055878
    14  H    4.801628   3.909010   3.669216   4.553857   4.691247
    15  H    4.542676   2.769760   2.222409   3.484906   3.543152
    16  Cu   5.634121   4.409136   3.868132   4.574775   5.425670
    17  H    9.899269   8.408290   7.622353   8.835134   9.235721
    18  H   10.962268   9.974885   9.338422  10.263554  10.910542
    19  H   11.118316  10.022152   9.336714  10.158301  10.996696
    20  C   10.962650   9.768559   9.054792  10.018726  10.699459
    21  C    9.789098   8.389829   7.624801   8.687277   9.287492
    22  H   10.203294   8.622143   7.788270   8.714446   9.529154
    23  C   10.071530   8.380798   7.508660   8.607381   9.240901
    24  H    9.406270   7.528098   6.604045   7.785637   8.340299
    25  O    9.180429   8.349389   7.799100   8.299102   9.392645
    26  C    8.409835   7.270764   6.628840   7.521842   8.229220
    27  H   11.874503  10.531407   9.756945  10.823218  11.421325
    28  N    7.365732   6.014926   5.339064   6.396558   6.917887
    29  C    8.111492   7.148593   6.577641   7.178775   8.178142
    30  O    7.096934   6.175035   5.664782   6.099266   7.227066
    31  H    9.111407   8.407757   7.914735   8.232708   9.467597
    32  H   11.052987   9.249911   8.331499   9.520924  10.058864
    33  Cl   6.463688   4.301227   3.354536   4.459003   5.093798
    34  H    3.038805   2.133767   2.516599   3.048172   2.442740
    35  H    3.030994   3.463838   3.810728   3.781674   4.278648
    36  O    2.453693   3.338086   3.858819   2.814232   4.236232
    37  H    3.235663   4.029695   4.457209   3.333102   4.928311
    38  H    8.561870   7.717315   7.183488   7.992820   8.682211
    39  H    7.739690   6.047316   5.232721   6.478280   6.874940
    40  H    7.385010   6.161697   5.557184   6.667708   7.007064
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216509   0.000000
    13  N    2.406018   2.633569   0.000000
    14  H    3.171529   3.441204   1.007597   0.000000
    15  H    2.998061   3.204667   1.009705   1.613096   0.000000
    16  Cu   2.775072   2.017460   2.055769   2.628364   2.499120
    17  H    7.225349   6.465546   5.654957   5.456454   5.791878
    18  H    8.138532   7.312710   7.020130   6.757504   7.449427
    19  H    8.112879   7.105297   7.344989   7.321020   7.731036
    20  C    8.054004   7.133603   6.979056   6.849092   7.311285
    21  C    6.938627   6.048494   5.699118   5.639705   5.923179
    22  H    7.229900   6.140150   6.484938   6.744908   6.597940
    23  C    7.201939   6.214166   6.105286   6.257009   6.148250
    24  H    6.653122   5.717957   5.475943   5.716743   5.380935
    25  O    6.105983   5.022269   5.937254   6.138894   6.459287
    26  C    5.533451   4.681936   4.463130   4.429448   4.871823
    27  H    8.995681   8.075733   7.791657   7.642407   8.030828
    28  N    4.692604   4.021557   3.193836   3.166778   3.477414
    29  C    5.057525   4.013876   4.673093   4.896304   5.168466
    30  O    4.010439   2.890392   4.017099   4.450811   4.524363
    31  H    6.040004   4.912660   6.241589   6.553070   6.787425
    32  H    8.236255   7.268842   7.018625   7.119993   6.984921
    33  Cl   4.130563   3.449299   3.408841   4.160197   3.028571
    34  H    3.431019   4.321042   2.549107   2.745880   2.349243
    35  H    2.076850   2.980724   2.084068   2.182892   2.847966
    36  O    1.296584   2.199477   3.596497   4.287491   4.127674
    37  H    1.866786   2.286005   4.272719   5.008238   4.806662
    38  H    5.778677   5.044088   4.723248   4.505007   5.278766
    39  H    5.167468   4.489222   3.533411   3.597644   3.529799
    40  H    4.957687   4.497476   3.146613   2.804421   3.468497
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.520455   0.000000
    18  H    5.699484   2.470410   0.000000
    19  H    5.647663   3.038731   1.759325   0.000000
    20  C    5.473927   2.116652   1.086027   1.083333   0.000000
    21  C    4.230084   1.087768   2.169330   2.175276   1.524475
    22  H    4.640145   3.047899   3.780723   2.601670   2.779129
    23  C    4.472273   2.133075   3.473667   2.786437   2.524055
    24  H    3.952456   2.514227   4.329013   3.796901   3.485209
    25  O    4.036236   3.956351   3.407597   2.450628   3.036951
    26  C    2.955863   2.088087   2.764523   2.903304   2.558444
    27  H    6.338730   2.415739   1.755071   1.754412   1.085218
    28  N    2.049868   2.548716   4.015675   4.315355   3.837060
    29  C    2.778518   3.433796   3.613026   3.097294   3.277394
    30  O    2.026396   4.331352   4.801059   4.282219   4.467362
    31  H    4.294952   4.875948   4.321801   3.237870   3.944157
    32  H    5.491360   2.442735   3.756117   3.115974   2.760867
    33  Cl   2.446634   5.133505   6.911461   6.534978   6.352515
    34  H    4.505228   7.965166   9.458550   9.877888   9.458915
    35  H    3.532280   7.276782   8.175734   8.586614   8.318898
    36  O    4.031513   8.481606   9.259704   9.181726   9.198545
    37  H    4.287599   8.714966   9.356552   9.118456   9.247532
    38  H    3.489042   2.495210   2.405956   3.034970   2.644959
    39  H    2.479970   2.399002   4.375449   4.547638   4.006968
    40  H    2.633373   2.686031   4.105660   4.785196   4.152049
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170212   0.000000
    23  C    1.525600   1.086624   0.000000
    24  H    2.188888   1.757993   1.086536   0.000000
    25  O    2.938928   2.791221   3.319954   3.844067   0.000000
    26  C    1.543505   2.888700   2.552885   2.780287   2.375598
    27  H    2.142600   3.117495   2.759705   3.758768   4.001461
    28  N    2.511108   3.696839   3.158364   2.857759   3.595076
    29  C    2.581738   2.802213   3.020527   3.225393   1.296795
    30  O    3.593968   3.519569   3.778003   3.668196   2.199869
    31  H    3.848905   3.324593   4.023393   4.453780   0.961443
    32  H    2.149410   1.752041   1.084587   1.748801   4.217102
    33  Cl   4.917244   4.584565   4.403013   3.462440   5.260140
    34  H    8.145340   8.906931   8.479789   7.730051   8.459333
    35  H    7.244122   8.096082   7.836343   7.338669   6.924202
    36  O    8.147903   8.339066   8.393929   7.862635   7.040583
    37  H    8.267609   8.257985   8.437060   7.955768   6.851932
    38  H    2.150850   3.783124   3.464650   3.812289   2.671589
    39  H    2.513682   3.452775   2.757634   2.194330   4.089984
    40  H    2.964864   4.525407   3.866828   3.625904   4.309792
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481518   0.000000
    28  N    1.475662   4.603190   0.000000
    29  C    1.510339   4.261887   2.404758   0.000000
    30  O    2.393661   5.420105   2.631916   1.216231   0.000000
    31  H    3.215386   4.863140   4.271005   1.866640   2.286313
    32  H    3.481929   2.552365   4.056581   4.064099   4.859904
    33  Cl   4.291487   6.948089   3.344799   4.156770   3.484674
    34  H    6.983032  10.220471   5.645916   7.205724   6.455134
    35  H    5.821440   9.239988   4.827984   5.809009   5.066321
    36  O    6.717574  10.168863   5.962282   6.106977   5.015330
    37  H    6.854606  10.232766   6.262081   6.044738   4.905973
    38  H    1.086295   3.634065   2.081330   2.074901   2.963992
    39  H    2.056678   4.588007   1.010108   2.962155   3.159438
    40  H    2.045275   4.871842   1.007593   3.193153   3.468632
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.921004   0.000000
    33  Cl   5.455937   5.207349   0.000000
    34  H    8.696401   9.320277   5.119051   0.000000
    35  H    7.079539   8.809867   5.229541   2.495815   0.000000
    36  O    6.844864   9.441458   5.219240   3.961605   2.657554
    37  H    6.530272   9.499093   5.400020   4.877434   3.508928
    38  H    3.516046   4.279241   5.197185   7.188029   5.785733
    39  H    4.761114   3.546233   2.914481   5.822428   5.407799
    40  H    5.035476   4.638910   4.063722   5.437611   4.656514
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961463   0.000000
    38  H    6.907797   7.078593   0.000000
    39  H    6.454965   6.761422   2.865025   0.000000
    40  H    6.217371   6.634048   2.195292   1.614060   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.69D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.803422   -0.341433    0.888794
      2          6           0        4.080532    0.526111    0.854929
      3          6           0        5.356405   -0.284548    1.051763
      4          1           0        5.298339   -0.901890    1.943328
      5          1           0        6.195236    0.393691    1.170327
      6          1           0        5.562633   -0.926955    0.204136
      7          6           0        4.157754    1.405267   -0.389564
      8          1           0        3.258847    1.995508   -0.543914
      9          1           0        4.324088    0.808744   -1.282651
     10          1           0        4.988417    2.096603   -0.298094
     11          6           0        2.530895   -1.130540   -0.369359
     12          8           0        1.447727   -1.124389   -0.923075
     13          7           0        1.591872    0.448508    1.184270
     14          1           0        1.382499    0.386672    2.167932
     15          1           0        1.757603    1.425905    0.992615
     16         29           0        0.004981   -0.032227   -0.030992
     17          1           0       -3.989181    1.212121    1.681544
     18          1           0       -5.251640   -0.887496    1.998927
     19          1           0       -5.555395   -0.974980    0.268232
     20          6           0       -5.346210   -0.300731    1.089962
     21          6           0       -4.096038    0.534343    0.837483
     22          1           0       -4.390067    0.740388   -1.302823
     23          6           0       -4.222857    1.369605   -0.432835
     24          1           0       -3.344694    1.980181   -0.624114
     25          8           0       -3.518438   -1.857182   -0.770087
     26          6           0       -2.797119   -0.298762    0.871405
     27          1           0       -6.199246    0.359765    1.207312
     28          7           0       -1.600149    0.529633    1.113487
     29          6           0       -2.526622   -1.128642   -0.361176
     30          8           0       -1.442585   -1.143042   -0.912424
     31          1           0       -3.262430   -2.378397   -1.536355
     32          1           0       -5.070179    2.041057   -0.346081
     33         17           0        0.023054    1.976046   -1.428321
     34          1           0        3.975775    1.172409    1.723638
     35          1           0        2.915105   -1.086201    1.671161
     36          8           0        3.522062   -1.845650   -0.802184
     37          1           0        3.267510   -2.337678   -1.588009
     38          1           0       -2.870217   -1.018124    1.682092
     39          1           0       -1.767417    1.480765    0.817366
     40          1           0       -1.415118    0.570824    2.103089
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7300357      0.1661948      0.1579952
 Leave Link  202 at Thu Jul 22 23:28:50 2021, MaxMem=  4294967296 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2156.0093253537 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2763
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     191
 GePol: Fraction of low-weight points (<1% of avg)   =       6.91%
 GePol: Cavity surface area                          =    366.977 Ang**2
 GePol: Cavity volume                                =    401.416 Ang**3
 Leave Link  301 at Thu Jul 22 23:28:50 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.01D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   585   587   587   587   587 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 22 23:28:51 2021, MaxMem=  4294967296 cpu:        13.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 23:28:51 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27958.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000250    0.000013    0.000004 Ang=  -0.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Thu Jul 22 23:28:53 2021, MaxMem=  4294967296 cpu:        20.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22902507.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   2737.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.83D-15 for   2337    830.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for   2737.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.12D-12 for   2306   2292.
 E= -2905.10133907372    
 DIIS: error= 3.70D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10133907372     IErMin= 1 ErrMin= 3.70D-05
 ErrMax= 3.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 1.04D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.453 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 RMSDP=4.79D-05 MaxDP=1.06D-02              OVMax= 2.65D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.65D-05    CP:  1.00D+00
 E= -2905.10134279137     Delta-E=       -0.000003717651 Rises=F Damp=F
 DIIS: error= 7.14D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10134279137     IErMin= 2 ErrMin= 7.14D-06
 ErrMax= 7.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-07 BMatP= 1.04D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D+00 0.110D+01
 Coeff:     -0.101D+00 0.110D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.92D-06 MaxDP=8.29D-04 DE=-3.72D-06 OVMax= 7.23D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.39D-06    CP:  1.00D+00  1.07D+00
 E= -2905.10134291304     Delta-E=       -0.000000121664 Rises=F Damp=F
 DIIS: error= 4.43D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10134291304     IErMin= 3 ErrMin= 4.43D-06
 ErrMax= 4.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-08 BMatP= 2.83D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.531D-01 0.430D+00 0.623D+00
 Coeff:     -0.531D-01 0.430D+00 0.623D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.28D-07 MaxDP=7.59D-05 DE=-1.22D-07 OVMax= 3.03D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.97D-07    CP:  1.00D+00  1.07D+00  1.04D+00
 E= -2905.10134293254     Delta-E=       -0.000000019501 Rises=F Damp=F
 DIIS: error= 4.24D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10134293254     IErMin= 4 ErrMin= 4.24D-06
 ErrMax= 4.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 9.89D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.335D-02-0.223D-01 0.251D+00 0.774D+00
 Coeff:     -0.335D-02-0.223D-01 0.251D+00 0.774D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.22D-07 MaxDP=5.85D-05 DE=-1.95D-08 OVMax= 2.73D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.24D-07    CP:  1.00D+00  1.06D+00  1.12D+00  1.06D+00
 E= -2905.10134293707     Delta-E=       -0.000000004527 Rises=F Damp=F
 DIIS: error= 3.61D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10134293707     IErMin= 5 ErrMin= 3.61D-06
 ErrMax= 3.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-09 BMatP= 1.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.293D-02-0.522D-01 0.837D-01 0.419D+00 0.546D+00
 Coeff:      0.293D-02-0.522D-01 0.837D-01 0.419D+00 0.546D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.89D-08 MaxDP=8.72D-06 DE=-4.53D-09 OVMax= 1.72D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.32D-08    CP:  1.00D+00  1.06D+00  1.13D+00  1.09D+00  9.72D-01
 E= -2905.10134293874     Delta-E=       -0.000000001678 Rises=F Damp=F
 DIIS: error= 3.47D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10134293874     IErMin= 6 ErrMin= 3.47D-06
 ErrMax= 3.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 4.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-02-0.105D-01-0.377D-01-0.679D-01 0.144D+00 0.971D+00
 Coeff:      0.165D-02-0.105D-01-0.377D-01-0.679D-01 0.144D+00 0.971D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.33D-08 MaxDP=1.00D-05 DE=-1.68D-09 OVMax= 2.83D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.07D-08    CP:  1.00D+00  1.06D+00  1.13D+00  1.09D+00  1.03D+00
                    CP:  1.34D+00
 E= -2905.10134294065     Delta-E=       -0.000000001907 Rises=F Damp=F
 DIIS: error= 3.11D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10134294065     IErMin= 7 ErrMin= 3.11D-06
 ErrMax= 3.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-10 BMatP= 1.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-02 0.271D-01-0.584D-01-0.261D+00-0.293D+00 0.318D+00
 Coeff-Com:  0.127D+01
 Coeff:     -0.111D-02 0.271D-01-0.584D-01-0.261D+00-0.293D+00 0.318D+00
 Coeff:      0.127D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=1.20D-05 DE=-1.91D-09 OVMax= 4.44D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.39D-08    CP:  1.00D+00  1.06D+00  1.13D+00  1.10D+00  1.16D+00
                    CP:  2.05D+00  1.75D+00
 E= -2905.10134294313     Delta-E=       -0.000000002479 Rises=F Damp=F
 DIIS: error= 2.44D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10134294313     IErMin= 8 ErrMin= 2.44D-06
 ErrMax= 2.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-10 BMatP= 9.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.273D-02 0.333D-01 0.102D-02-0.114D+00-0.366D+00-0.870D+00
 Coeff-Com:  0.915D+00 0.140D+01
 Coeff:     -0.273D-02 0.333D-01 0.102D-02-0.114D+00-0.366D+00-0.870D+00
 Coeff:      0.915D+00 0.140D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.70D-07 MaxDP=2.02D-05 DE=-2.48D-09 OVMax= 7.44D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.62D-08    CP:  1.00D+00  1.06D+00  1.13D+00  1.09D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  2.24D+00
 E= -2905.10134294608     Delta-E=       -0.000000002946 Rises=F Damp=F
 DIIS: error= 1.44D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10134294608     IErMin= 9 ErrMin= 1.44D-06
 ErrMax= 1.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 6.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.316D-03-0.746D-02 0.471D-01 0.155D+00 0.826D-01-0.688D+00
 Coeff-Com: -0.584D+00 0.573D+00 0.142D+01
 Coeff:     -0.316D-03-0.746D-02 0.471D-01 0.155D+00 0.826D-01-0.688D+00
 Coeff:     -0.584D+00 0.573D+00 0.142D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.88D-07 MaxDP=2.34D-05 DE=-2.95D-09 OVMax= 7.92D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.39D-07    CP:  1.00D+00  1.06D+00  1.12D+00  1.07D+00  1.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.24D+00
 E= -2905.10134294763     Delta-E=       -0.000000001550 Rises=F Damp=F
 DIIS: error= 3.14D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10134294763     IErMin=10 ErrMin= 3.14D-07
 ErrMax= 3.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-11 BMatP= 2.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.647D-03-0.121D-01 0.158D-01 0.833D-01 0.123D+00-0.165D-01
 Coeff-Com: -0.434D+00-0.168D+00 0.498D+00 0.910D+00
 Coeff:      0.647D-03-0.121D-01 0.158D-01 0.833D-01 0.123D+00-0.165D-01
 Coeff:     -0.434D+00-0.168D+00 0.498D+00 0.910D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.71D-08 MaxDP=6.35D-06 DE=-1.55D-09 OVMax= 2.27D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.37D-08    CP:  1.00D+00  1.06D+00  1.12D+00  1.06D+00  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.69D+00  1.29D+00
 E= -2905.10134294758     Delta-E=        0.000000000050 Rises=F Damp=F
 DIIS: error= 8.83D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -2905.10134294763     IErMin=11 ErrMin= 8.83D-08
 ErrMax= 8.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-12 BMatP= 3.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-03-0.764D-03-0.210D-02-0.429D-02 0.711D-02 0.508D-01
 Coeff-Com:  0.190D-01-0.732D-01-0.787D-01 0.936D-01 0.988D+00
 Coeff:      0.102D-03-0.764D-03-0.210D-02-0.429D-02 0.711D-02 0.508D-01
 Coeff:      0.190D-01-0.732D-01-0.787D-01 0.936D-01 0.988D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.15D-08 MaxDP=2.37D-06 DE= 5.00D-11 OVMax= 1.93D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.77D-09    CP:  1.00D+00  1.06D+00  1.12D+00  1.06D+00  1.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.76D+00  1.31D+00
                    CP:  1.18D+00
 E= -2905.10134294768     Delta-E=       -0.000000000099 Rises=F Damp=F
 DIIS: error= 8.02D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10134294768     IErMin=12 ErrMin= 8.02D-08
 ErrMax= 8.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 2.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.553D-04 0.132D-02-0.234D-02-0.111D-01-0.123D-01 0.944D-02
 Coeff-Com:  0.625D-01 0.169D-02-0.797D-01-0.906D-01 0.252D+00 0.869D+00
 Coeff:     -0.553D-04 0.132D-02-0.234D-02-0.111D-01-0.123D-01 0.944D-02
 Coeff:      0.625D-01 0.169D-02-0.797D-01-0.906D-01 0.252D+00 0.869D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.86D-09 MaxDP=1.32D-06 DE=-9.91D-11 OVMax= 5.56D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.41D-09    CP:  1.00D+00  1.06D+00  1.12D+00  1.06D+00  1.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.77D+00  1.32D+00
                    CP:  1.19D+00  1.31D+00
 E= -2905.10134294768     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 7.33D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10134294768     IErMin=13 ErrMin= 7.33D-08
 ErrMax= 7.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-13 BMatP= 1.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.471D-04 0.701D-03-0.375D-03-0.301D-02-0.627D-02-0.108D-01
 Coeff-Com:  0.198D-01 0.194D-01-0.983D-02-0.574D-01-0.162D+00 0.335D+00
 Coeff-Com:  0.876D+00
 Coeff:     -0.471D-04 0.701D-03-0.375D-03-0.301D-02-0.627D-02-0.108D-01
 Coeff:      0.198D-01 0.194D-01-0.983D-02-0.574D-01-0.162D+00 0.335D+00
 Coeff:      0.876D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.75D-09 MaxDP=4.08D-07 DE=-7.28D-12 OVMax= 5.48D-07

 Error on total polarization charges =  0.01637
 SCF Done:  E(UBHandHLYP) =  -2905.10134295     A.U. after   13 cycles
            NFock= 13  Conv=0.28D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900695793342D+03 PE=-1.118652538417D+04 EE= 3.224718922527D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 22 23:35:10 2021, MaxMem=  4294967296 cpu:      5997.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.96384781D+02


 **** Warning!!: The largest beta MO coefficient is  0.95962852D+02

 Leave Link  801 at Thu Jul 22 23:35:10 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 22 23:35:12 2021, MaxMem=  4294967296 cpu:        21.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 23:35:12 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 23:50:18 2021, MaxMem=  4294967296 cpu:     14397.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.09D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.29D+01 6.30D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.26D-01 8.11D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.20D-03 4.03D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.83D-05 7.03D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.60D-07 7.81D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.87D-09 6.80D-06.
     33 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.75D-11 4.86D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.42D-13 3.39D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.08D-15 3.39D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.05D-16 1.71D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 1.98D-15 3.45D-09.
      3 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 1.22D-15 2.08D-09.
      3 vectors produced by pass 13 Test12= 8.78D-14 1.00D-09 XBig12= 1.82D-15 2.79D-09.
      3 vectors produced by pass 14 Test12= 8.78D-14 1.00D-09 XBig12= 2.84D-15 3.75D-09.
      3 vectors produced by pass 15 Test12= 8.78D-14 1.00D-09 XBig12= 1.04D-14 5.96D-09.
      1 vectors produced by pass 16 Test12= 8.78D-14 1.00D-09 XBig12= 8.80D-16 2.08D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 4.02D-15
 Solved reduced A of dimension   882 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 04:35:07 2021, MaxMem=  4294967296 cpu:     82072.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Fri Jul 23 04:35:47 2021, MaxMem=  4294967296 cpu:       509.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 04:35:47 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 04:47:41 2021, MaxMem=  4294967296 cpu:      9254.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.85186542D-02-3.05415383D+00 4.21789029D+00
 Polarizability= 2.47429281D+02-1.03268544D-01 2.03234694D+02
                -1.76785588D-01 1.46929769D+00 2.00252761D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000697   -0.000002479   -0.000002131
      2        6           0.000000545   -0.000003756    0.000001182
      3        6           0.000000153   -0.000004600   -0.000002065
      4        1          -0.000000164   -0.000007364   -0.000004090
      5        1           0.000000226   -0.000005323    0.000000221
      6        1          -0.000000456   -0.000001738   -0.000003864
      7        6           0.000000388    0.000000422    0.000003467
      8        1           0.000001461    0.000000908    0.000005414
      9        1          -0.000000137    0.000003101    0.000001863
     10        1           0.000000730   -0.000000323    0.000005885
     11        6           0.000000446    0.000001000   -0.000003460
     12        8          -0.000000764    0.000004211   -0.000005845
     13        7          -0.000000210   -0.000005025    0.000000281
     14        1           0.000000309   -0.000005992    0.000000832
     15        1           0.000000596   -0.000002620    0.000004662
     16       29          -0.000000552   -0.000000265    0.000002370
     17        1           0.000000789   -0.000003001    0.000003948
     18        1          -0.000000053   -0.000003000   -0.000002598
     19        1          -0.000000478    0.000002769   -0.000002687
     20        6          -0.000000101   -0.000000015   -0.000000719
     21        6           0.000000200    0.000000028    0.000001884
     22        1           0.000000274    0.000006933    0.000002813
     23        6           0.000000748    0.000004205    0.000004432
     24        1           0.000001142    0.000003641    0.000006278
     25        8          -0.000000765    0.000005694   -0.000005853
     26        6          -0.000000015   -0.000000612   -0.000001191
     27        1           0.000000157   -0.000000198    0.000001647
     28        7          -0.000000074   -0.000001758    0.000000974
     29        6          -0.000001857    0.000003016   -0.000002467
     30        8          -0.000001246    0.000006174   -0.000003656
     31        1          -0.000001367    0.000007838   -0.000007361
     32        1           0.000000798    0.000004184    0.000007099
     33       17          -0.000000037    0.000005799    0.000005728
     34        1           0.000000616   -0.000006074    0.000002896
     35        1          -0.000000391   -0.000005039   -0.000003706
     36        8          -0.000000940    0.000002526   -0.000006764
     37        1          -0.000001259    0.000005211   -0.000008186
     38        1          -0.000000082   -0.000002391   -0.000003838
     39        1           0.000000698   -0.000001136    0.000004874
     40        1          -0.000000024   -0.000004951    0.000001730
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000008186 RMS     0.000003343
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 23 04:47:41 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000001886 RMS     0.000000472
 Search for a local minimum.
 Step number  16 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .47215D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.18D-07 DEPred=-2.47D-08 R= 1.29D+01
 Trust test= 1.29D+01 RLast= 9.03D-03 DXMaxT set to 8.41D-02
 ITU=  0  0  1 -1  0  0  0 -1  0  0  0 -1  0  0 -1  0
     Eigenvalues ---    0.00059   0.00089   0.00114   0.00193   0.00210
     Eigenvalues ---    0.00218   0.00248   0.00279   0.00315   0.00341
     Eigenvalues ---    0.00664   0.00836   0.00853   0.01174   0.01221
     Eigenvalues ---    0.01562   0.01703   0.01990   0.02005   0.02553
     Eigenvalues ---    0.02948   0.03087   0.03496   0.03530   0.03838
     Eigenvalues ---    0.03881   0.04095   0.04249   0.04490   0.04586
     Eigenvalues ---    0.04614   0.04713   0.04721   0.04770   0.04797
     Eigenvalues ---    0.04833   0.04859   0.04891   0.04914   0.04934
     Eigenvalues ---    0.05027   0.05064   0.05082   0.05211   0.05422
     Eigenvalues ---    0.05654   0.05792   0.05841   0.06381   0.07910
     Eigenvalues ---    0.08143   0.09272   0.09374   0.12665   0.12700
     Eigenvalues ---    0.12883   0.13028   0.13190   0.13730   0.13973
     Eigenvalues ---    0.14427   0.14567   0.15201   0.15287   0.15742
     Eigenvalues ---    0.15874   0.16160   0.16237   0.17665   0.17846
     Eigenvalues ---    0.18839   0.19455   0.19477   0.19643   0.21257
     Eigenvalues ---    0.21394   0.23824   0.24739   0.27497   0.27733
     Eigenvalues ---    0.30523   0.30625   0.31419   0.31688   0.31928
     Eigenvalues ---    0.32202   0.34126   0.34375   0.34972   0.35019
     Eigenvalues ---    0.35032   0.35057   0.35192   0.35194   0.35312
     Eigenvalues ---    0.35340   0.35536   0.35647   0.36077   0.36158
     Eigenvalues ---    0.36195   0.36234   0.36991   0.37206   0.46752
     Eigenvalues ---    0.46931   0.47755   0.47836   0.49913   0.50373
     Eigenvalues ---    0.54985   0.55022   0.80528   0.81401
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-2.06795555D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -6.43D-06 SmlDif=  1.00D-05
 RMS Error=  0.3540054927D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.80815    0.16121    0.02667    0.00455   -0.00059
 Iteration  1 RMS(Cart)=  0.00024533 RMS(Int)=  0.00000005
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000005
 ITry= 1 IFail=0 DXMaxC= 8.40D-04 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91826   0.00000   0.00000   0.00000   0.00000   2.91826
    R2        2.85337   0.00000   0.00000   0.00000   0.00000   2.85337
    R3        2.78961   0.00000   0.00000   0.00000   0.00000   2.78961
    R4        2.05212   0.00000   0.00000   0.00000   0.00000   2.05212
    R5        2.88068   0.00000   0.00000   0.00000   0.00000   2.88068
    R6        2.88308   0.00000   0.00000   0.00000   0.00000   2.88308
    R7        2.05566   0.00000   0.00000   0.00000   0.00000   2.05566
    R8        2.05222   0.00000   0.00000   0.00000   0.00000   2.05222
    R9        2.05077   0.00000   0.00000   0.00000   0.00000   2.05077
   R10        2.04727   0.00000   0.00000   0.00000   0.00000   2.04727
   R11        2.05298   0.00000   0.00000   0.00000   0.00000   2.05298
   R12        2.05374   0.00000   0.00000   0.00000   0.00000   2.05373
   R13        2.04956   0.00000   0.00000   0.00000   0.00000   2.04956
   R14        2.29887   0.00000   0.00000   0.00000   0.00000   2.29887
   R15        2.45019   0.00000   0.00000   0.00000   0.00000   2.45019
   R16        3.81245   0.00000  -0.00001   0.00001   0.00000   3.81245
   R17        1.90408   0.00000   0.00000   0.00000   0.00000   1.90408
   R18        1.90807   0.00000   0.00000   0.00000   0.00000   1.90807
   R19        3.88484   0.00000   0.00002  -0.00002   0.00000   3.88484
   R20        3.87369   0.00000  -0.00003   0.00000  -0.00003   3.87366
   R21        3.82933   0.00000   0.00000  -0.00002  -0.00002   3.82932
   R22        4.62347   0.00000   0.00005   0.00004   0.00009   4.62356
   R23        2.05558   0.00000   0.00000   0.00000   0.00000   2.05558
   R24        2.05229   0.00000   0.00000   0.00000   0.00000   2.05229
   R25        2.04720   0.00000   0.00000   0.00000   0.00000   2.04720
   R26        2.88084   0.00000   0.00000   0.00000   0.00000   2.88084
   R27        2.05076   0.00000   0.00000   0.00000   0.00000   2.05076
   R28        2.88297   0.00000   0.00000   0.00000   0.00000   2.88297
   R29        2.91680   0.00000   0.00000   0.00000   0.00001   2.91681
   R30        2.05342   0.00000   0.00000   0.00000   0.00000   2.05342
   R31        2.05326   0.00000   0.00000   0.00000   0.00000   2.05326
   R32        2.04957   0.00000   0.00000   0.00000   0.00000   2.04957
   R33        2.45059   0.00000   0.00000   0.00000   0.00000   2.45059
   R34        1.81686   0.00000   0.00000   0.00000   0.00000   1.81686
   R35        2.78860   0.00000   0.00001   0.00000   0.00001   2.78860
   R36        2.85413   0.00000   0.00000   0.00000   0.00000   2.85412
   R37        2.05280   0.00000   0.00000   0.00000   0.00000   2.05280
   R38        1.90883   0.00000   0.00000   0.00000   0.00000   1.90883
   R39        1.90408   0.00000   0.00000   0.00000   0.00000   1.90408
   R40        2.29834   0.00000   0.00000   0.00000   0.00000   2.29834
   R41        1.81690   0.00000   0.00000   0.00000   0.00000   1.81690
    A1        2.00930   0.00000   0.00000   0.00000   0.00000   2.00929
    A2        1.96330   0.00000   0.00001   0.00000   0.00001   1.96331
    A3        1.89234   0.00000   0.00000   0.00000   0.00000   1.89234
    A4        1.87372   0.00000  -0.00001   0.00000  -0.00001   1.87371
    A5        1.83429   0.00000   0.00000   0.00000   0.00001   1.83430
    A6        1.88305   0.00000  -0.00001   0.00000  -0.00001   1.88304
    A7        1.97207   0.00000   0.00000   0.00000  -0.00001   1.97206
    A8        1.96435   0.00000   0.00000   0.00000   0.00000   1.96435
    A9        1.80968   0.00000   0.00001   0.00000   0.00001   1.80968
   A10        1.94917   0.00000   0.00000   0.00000   0.00000   1.94917
   A11        1.86862   0.00000   0.00000   0.00000   0.00000   1.86862
   A12        1.89012   0.00000   0.00000   0.00000   0.00000   1.89012
   A13        1.94288   0.00000   0.00000   0.00000   0.00000   1.94288
   A14        1.90572   0.00000   0.00000   0.00000   0.00000   1.90572
   A15        1.95372   0.00000   0.00000   0.00000   0.00000   1.95372
   A16        1.88274   0.00000   0.00000   0.00000   0.00000   1.88274
   A17        1.89170   0.00000   0.00000   0.00000   0.00000   1.89170
   A18        1.88487   0.00000   0.00000   0.00000   0.00000   1.88487
   A19        1.96827   0.00000   0.00000   0.00000   0.00000   1.96827
   A20        1.94097   0.00000   0.00000   0.00000   0.00000   1.94097
   A21        1.91483   0.00000   0.00000   0.00000   0.00000   1.91483
   A22        1.88399   0.00000   0.00000   0.00000   0.00000   1.88399
   A23        1.87484   0.00000  -0.00001   0.00000   0.00000   1.87484
   A24        1.87754   0.00000   0.00000   0.00000   0.00000   1.87754
   A25        2.13807   0.00000   0.00000   0.00000   0.00000   2.13806
   A26        2.01354   0.00000   0.00000   0.00000   0.00000   2.01354
   A27        2.13117   0.00000   0.00000   0.00000   0.00000   2.13117
   A28        2.02441   0.00000   0.00000   0.00000   0.00000   2.02441
   A29        1.91039   0.00000   0.00000   0.00000   0.00000   1.91039
   A30        1.92335   0.00000   0.00000   0.00000   0.00000   1.92335
   A31        1.97151   0.00000  -0.00001   0.00000   0.00000   1.97150
   A32        1.85336   0.00000  -0.00001   0.00000  -0.00001   1.85335
   A33        1.98488   0.00000   0.00001  -0.00001  -0.00001   1.98488
   A34        1.81405   0.00000   0.00001   0.00000   0.00002   1.81406
   A35        1.40602   0.00000  -0.00001   0.00000   0.00000   1.40601
   A36        2.84125   0.00000   0.00015   0.00004   0.00019   2.84144
   A37        1.59256   0.00000   0.00002   0.00001   0.00003   1.59259
   A38        1.75843   0.00000  -0.00007  -0.00001  -0.00008   1.75835
   A39        1.78268   0.00000   0.00001   0.00001   0.00002   1.78270
   A40        2.78402   0.00000  -0.00004   0.00002  -0.00003   2.78399
   A41        1.71122   0.00000   0.00008  -0.00004   0.00004   1.71126
   A42        1.40376   0.00000   0.00001   0.00000   0.00002   1.40377
   A43        1.67063   0.00000  -0.00010  -0.00002  -0.00012   1.67051
   A44        1.77911   0.00000  -0.00003   0.00002  -0.00001   1.77910
   A45        1.89168   0.00000   0.00000   0.00000   0.00000   1.89168
   A46        1.94246   0.00000   0.00000   0.00000   0.00000   1.94246
   A47        1.88260   0.00000   0.00000   0.00000   0.00000   1.88260
   A48        1.95374   0.00000   0.00000   0.00000   0.00000   1.95374
   A49        1.88498   0.00000   0.00000   0.00000   0.00000   1.88498
   A50        1.90618   0.00000   0.00000   0.00000   0.00000   1.90618
   A51        1.86854   0.00000   0.00000   0.00000   0.00000   1.86854
   A52        1.88929   0.00000   0.00000   0.00000   0.00000   1.88930
   A53        1.80965   0.00000   0.00000   0.00000   0.00000   1.80965
   A54        1.94942   0.00000   0.00000   0.00000   0.00000   1.94942
   A55        1.97231   0.00000   0.00000   0.00000   0.00000   1.97232
   A56        1.96467   0.00000  -0.00001   0.00000  -0.00001   1.96466
   A57        1.94166   0.00000   0.00000   0.00000   0.00000   1.94166
   A58        1.96824   0.00000   0.00000   0.00000   0.00000   1.96824
   A59        1.91483   0.00000   0.00000   0.00000   0.00000   1.91483
   A60        1.88475   0.00000  -0.00001   0.00000  -0.00001   1.88475
   A61        1.87791   0.00000   0.00000   0.00000   0.00000   1.87791
   A62        1.87298   0.00000   0.00001   0.00000   0.00001   1.87299
   A63        1.93074   0.00000   0.00000   0.00000   0.00000   1.93074
   A64        1.96407   0.00000  -0.00001   0.00000  -0.00001   1.96406
   A65        2.01458   0.00000  -0.00002   0.00000  -0.00003   2.01455
   A66        1.89357   0.00000   0.00001   0.00000   0.00001   1.89358
   A67        1.87241   0.00000   0.00001   0.00000   0.00001   1.87242
   A68        1.87958   0.00000   0.00001   0.00000   0.00001   1.87960
   A69        1.83095   0.00000   0.00001   0.00000   0.00002   1.83097
   A70        1.97110   0.00000   0.00002   0.00000   0.00002   1.97111
   A71        1.79680   0.00000  -0.00002  -0.00001  -0.00003   1.79677
   A72        1.99957   0.00000   0.00000   0.00001   0.00001   1.99958
   A73        1.92430   0.00000   0.00000   0.00000   0.00000   1.92429
   A74        1.91031   0.00000   0.00000   0.00000   0.00000   1.91031
   A75        1.85442   0.00000   0.00000   0.00000   0.00000   1.85442
   A76        2.01423   0.00000  -0.00001   0.00000  -0.00001   2.01423
   A77        2.13190   0.00000   0.00000   0.00000   0.00000   2.13190
   A78        2.13652   0.00000   0.00001   0.00000   0.00001   2.13652
   A79        2.01869   0.00000   0.00000   0.00000   0.00000   2.01869
   A80        1.93125   0.00000   0.00000   0.00000   0.00000   1.93125
    D1       -1.34684   0.00000  -0.00007  -0.00001  -0.00008  -1.34692
    D2        0.88086   0.00000  -0.00007  -0.00001  -0.00008   0.88078
    D3        2.91950   0.00000  -0.00007  -0.00001  -0.00008   2.91942
    D4        2.78230   0.00000  -0.00007  -0.00001  -0.00008   2.78222
    D5       -1.27319   0.00000  -0.00007  -0.00001  -0.00008  -1.27327
    D6        0.76545   0.00000  -0.00007  -0.00001  -0.00008   0.76537
    D7        0.70130   0.00000  -0.00006  -0.00001  -0.00007   0.70123
    D8        2.92901   0.00000  -0.00007  -0.00001  -0.00008   2.92893
    D9       -1.31554   0.00000  -0.00007  -0.00001  -0.00007  -1.31562
   D10       -2.27676   0.00000  -0.00007   0.00000  -0.00007  -2.27683
   D11        0.89525   0.00000  -0.00008   0.00000  -0.00008   0.89518
   D12       -0.07590   0.00000  -0.00006   0.00000  -0.00006  -0.07596
   D13        3.09611   0.00000  -0.00007   0.00000  -0.00007   3.09604
   D14        1.92578   0.00000  -0.00007   0.00000  -0.00007   1.92571
   D15       -1.18539   0.00000  -0.00008   0.00000  -0.00008  -1.18547
   D16       -1.68620   0.00000   0.00013  -0.00002   0.00011  -1.68609
   D17        0.34584   0.00000   0.00012  -0.00001   0.00010   0.34595
   D18        2.36622   0.00000   0.00013  -0.00001   0.00012   2.36634
   D19        2.36907   0.00000   0.00013  -0.00002   0.00011   2.36918
   D20       -1.88207   0.00000   0.00012  -0.00001   0.00010  -1.88197
   D21        0.13830   0.00000   0.00013  -0.00001   0.00012   0.13842
   D22        0.40021   0.00000   0.00013  -0.00002   0.00011   0.40032
   D23        2.43225   0.00000   0.00012  -0.00002   0.00011   2.43235
   D24       -1.83056   0.00000   0.00013  -0.00001   0.00012  -1.83044
   D25       -0.91407   0.00000  -0.00002  -0.00001  -0.00002  -0.91409
   D26       -2.99084   0.00000  -0.00002  -0.00001  -0.00002  -2.99086
   D27        1.20620   0.00000  -0.00002  -0.00001  -0.00002   1.20617
   D28        3.13348   0.00000  -0.00001  -0.00001  -0.00002   3.13347
   D29        1.05671   0.00000  -0.00001  -0.00001  -0.00002   1.05669
   D30       -1.02944   0.00000  -0.00001  -0.00001  -0.00002  -1.02946
   D31        1.06727   0.00000  -0.00001  -0.00001  -0.00002   1.06726
   D32       -1.00950   0.00000  -0.00001  -0.00001  -0.00002  -1.00951
   D33       -3.09565   0.00000  -0.00001  -0.00001  -0.00002  -3.09567
   D34        0.90740   0.00000   0.00003  -0.00004   0.00000   0.90740
   D35       -1.21181   0.00000   0.00003  -0.00003   0.00000  -1.21181
   D36        2.99640   0.00000   0.00003  -0.00003  -0.00001   2.99639
   D37       -3.13603   0.00000   0.00003  -0.00004  -0.00001  -3.13604
   D38        1.02794   0.00000   0.00002  -0.00004  -0.00001   1.02793
   D39       -1.04703   0.00000   0.00002  -0.00004  -0.00002  -1.04705
   D40       -1.08270   0.00000   0.00003  -0.00004  -0.00001  -1.08271
   D41        3.08127   0.00000   0.00003  -0.00004  -0.00001   3.08126
   D42        1.00629   0.00000   0.00002  -0.00003  -0.00001   1.00628
   D43       -0.02918   0.00000  -0.00004   0.00000  -0.00004  -0.02922
   D44        3.07996   0.00000  -0.00003   0.00001  -0.00003   3.07993
   D45        3.11273   0.00000   0.00001   0.00000   0.00001   3.11274
   D46        0.00143   0.00000   0.00000   0.00000   0.00000   0.00142
   D47        0.08730   0.00000   0.00009   0.00000   0.00009   0.08739
   D48       -1.66824   0.00000  -0.00001  -0.00005  -0.00006  -1.66829
   D49       -2.72483   0.00000   0.00015  -0.00002   0.00013  -2.72470
   D50        1.77119   0.00000   0.00018  -0.00004   0.00014   1.77133
   D51       -0.12581   0.00000  -0.00012   0.00001  -0.00012  -0.12592
   D52        2.71375   0.00000   0.00004   0.00005   0.00008   2.71384
   D53        1.05301   0.00000  -0.00002   0.00000  -0.00001   1.05300
   D54       -1.86487   0.00000  -0.00004   0.00002  -0.00003  -1.86490
   D55       -2.31699   0.00000  -0.00012   0.00001  -0.00011  -2.31709
   D56        0.52257   0.00000   0.00004   0.00005   0.00009   0.52267
   D57       -1.13817   0.00000  -0.00001   0.00001   0.00000  -1.13817
   D58        2.22714   0.00000  -0.00004   0.00002  -0.00002   2.22712
   D59        1.95880   0.00000  -0.00012   0.00001  -0.00011   1.95870
   D60       -1.48482   0.00000   0.00004   0.00005   0.00009  -1.48473
   D61        3.13762   0.00000  -0.00001   0.00001   0.00000   3.13762
   D62        0.21974   0.00000  -0.00004   0.00002  -0.00002   0.21972
   D63       -0.90346   0.00000   0.00000   0.00002   0.00002  -0.90345
   D64       -2.97834   0.00000   0.00000   0.00003   0.00003  -2.97831
   D65        1.29969   0.00000   0.00001   0.00003   0.00004   1.29973
   D66       -2.60202   0.00000  -0.00013  -0.00003  -0.00016  -2.60219
   D67        1.60629   0.00000  -0.00012  -0.00003  -0.00015   1.60614
   D68       -0.39887   0.00000  -0.00011  -0.00002  -0.00014  -0.39901
   D69        0.17825   0.00000  -0.00017  -0.00001  -0.00019   0.17806
   D70       -1.89663   0.00000  -0.00016  -0.00001  -0.00017  -1.89680
   D71        2.38140   0.00000  -0.00015   0.00000  -0.00016   2.38124
   D72        1.94417   0.00000  -0.00019   0.00001  -0.00018   1.94399
   D73       -0.13071   0.00000  -0.00018   0.00002  -0.00016  -0.13087
   D74       -2.13587   0.00000  -0.00017   0.00002  -0.00015  -2.13602
   D75        2.75547   0.00000   0.00027   0.00003   0.00030   2.75578
   D76        1.60770   0.00000   0.00017   0.00004   0.00021   1.60791
   D77       -0.12183   0.00000   0.00011   0.00000   0.00011  -0.12172
   D78       -1.76035   0.00000   0.00020   0.00002   0.00023  -1.76012
   D79       -1.06970   0.00000   0.00002   0.00000   0.00002  -1.06968
   D80       -3.13500   0.00000   0.00001   0.00000   0.00001  -3.13499
   D81        0.91168   0.00000   0.00002   0.00000   0.00002   0.91171
   D82        3.09354   0.00000   0.00002   0.00000   0.00002   3.09355
   D83        1.02823   0.00000   0.00001   0.00000   0.00001   1.02825
   D84       -1.20826   0.00000   0.00002   0.00000   0.00002  -1.20824
   D85        1.00693   0.00000   0.00002   0.00000   0.00002   1.00695
   D86       -1.05837   0.00000   0.00002   0.00000   0.00002  -1.05836
   D87        2.98832   0.00000   0.00003   0.00000   0.00002   2.98834
   D88       -3.08432   0.00000   0.00006   0.00000   0.00006  -3.08426
   D89        1.07817   0.00000   0.00007   0.00000   0.00007   1.07824
   D90       -1.00845   0.00000   0.00006   0.00000   0.00005  -1.00839
   D91       -1.03145   0.00000   0.00006   0.00000   0.00006  -1.03139
   D92        3.13104   0.00000   0.00008   0.00000   0.00007   3.13111
   D93        1.04442   0.00000   0.00006   0.00000   0.00006   1.04447
   D94        1.20912   0.00000   0.00006   0.00000   0.00006   1.20917
   D95       -0.91158   0.00000   0.00008   0.00000   0.00007  -0.91151
   D96       -2.99820   0.00000   0.00006  -0.00001   0.00006  -2.99814
   D97       -0.76495   0.00000   0.00002   0.00000   0.00001  -0.76494
   D98       -2.92212   0.00000   0.00003   0.00000   0.00003  -2.92209
   D99        1.31302   0.00000   0.00002   0.00000   0.00002   1.31304
   D100      -2.78180   0.00000   0.00001  -0.00001   0.00001  -2.78179
   D101       1.34421   0.00000   0.00003   0.00000   0.00003   1.34424
   D102      -0.70383   0.00000   0.00002   0.00000   0.00002  -0.70381
   D103       1.27285   0.00000   0.00002   0.00000   0.00001   1.27286
   D104      -0.88432   0.00000   0.00003   0.00000   0.00003  -0.88429
   D105      -2.93237   0.00000   0.00002   0.00000   0.00002  -2.93234
   D106      -3.10632   0.00000  -0.00003   0.00000  -0.00003  -3.10635
   D107       0.00100   0.00000  -0.00001   0.00000  -0.00001   0.00099
   D108      -2.43196   0.00000   0.00023   0.00003   0.00026  -2.43170
   D109      -0.43267   0.00000   0.00021   0.00002   0.00023  -0.43245
   D110       1.60116   0.00000   0.00021   0.00002   0.00023   1.60139
   D111      -0.19765   0.00000   0.00020   0.00002   0.00022  -0.19743
   D112       1.80164   0.00000   0.00018   0.00001   0.00019   1.80183
   D113      -2.44772   0.00000   0.00018   0.00001   0.00019  -2.44753
   D114       1.76511   0.00000   0.00022   0.00003   0.00025   1.76536
   D115      -2.51879   0.00000   0.00020   0.00001   0.00022  -2.51857
   D116      -0.48496   0.00000   0.00020   0.00002   0.00022  -0.48474
   D117      -0.86115   0.00000  -0.00013  -0.00003  -0.00015  -0.86130
   D118       2.31481   0.00000  -0.00014  -0.00003  -0.00017   2.31464
   D119      -3.06582   0.00000  -0.00010  -0.00003  -0.00013  -3.06595
   D120       0.11014   0.00000  -0.00012  -0.00003  -0.00015   0.10999
   D121       1.22174   0.00000  -0.00012  -0.00003  -0.00015   1.22158
   D122      -1.88549   0.00000  -0.00014  -0.00003  -0.00017  -1.88566
   D123      -3.06698   0.00000  -0.00004   0.00002  -0.00003  -3.06701
   D124       0.03795   0.00000  -0.00003   0.00002  -0.00001   0.03794
         Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000840     0.001800     YES
 RMS     Displacement     0.000245     0.001200     YES
 Predicted change in Energy=-1.457624D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5443         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.5099         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.4762         -DE/DX =    0.0                 !
 ! R4    R(1,35)                 1.0859         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5244         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.5257         -DE/DX =    0.0                 !
 ! R7    R(2,34)                 1.0878         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.086          -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.0852         -DE/DX =    0.0                 !
 ! R10   R(3,6)                  1.0834         -DE/DX =    0.0                 !
 ! R11   R(7,8)                  1.0864         -DE/DX =    0.0                 !
 ! R12   R(7,9)                  1.0868         -DE/DX =    0.0                 !
 ! R13   R(7,10)                 1.0846         -DE/DX =    0.0                 !
 ! R14   R(11,12)                1.2165         -DE/DX =    0.0                 !
 ! R15   R(11,36)                1.2966         -DE/DX =    0.0                 !
 ! R16   R(12,16)                2.0175         -DE/DX =    0.0                 !
 ! R17   R(13,14)                1.0076         -DE/DX =    0.0                 !
 ! R18   R(13,15)                1.0097         -DE/DX =    0.0                 !
 ! R19   R(13,16)                2.0558         -DE/DX =    0.0                 !
 ! R20   R(16,28)                2.0499         -DE/DX =    0.0                 !
 ! R21   R(16,30)                2.0264         -DE/DX =    0.0                 !
 ! R22   R(16,33)                2.4466         -DE/DX =    0.0                 !
 ! R23   R(17,21)                1.0878         -DE/DX =    0.0                 !
 ! R24   R(18,20)                1.086          -DE/DX =    0.0                 !
 ! R25   R(19,20)                1.0833         -DE/DX =    0.0                 !
 ! R26   R(20,21)                1.5245         -DE/DX =    0.0                 !
 ! R27   R(20,27)                1.0852         -DE/DX =    0.0                 !
 ! R28   R(21,23)                1.5256         -DE/DX =    0.0                 !
 ! R29   R(21,26)                1.5435         -DE/DX =    0.0                 !
 ! R30   R(22,23)                1.0866         -DE/DX =    0.0                 !
 ! R31   R(23,24)                1.0865         -DE/DX =    0.0                 !
 ! R32   R(23,32)                1.0846         -DE/DX =    0.0                 !
 ! R33   R(25,29)                1.2968         -DE/DX =    0.0                 !
 ! R34   R(25,31)                0.9614         -DE/DX =    0.0                 !
 ! R35   R(26,28)                1.4757         -DE/DX =    0.0                 !
 ! R36   R(26,29)                1.5103         -DE/DX =    0.0                 !
 ! R37   R(26,38)                1.0863         -DE/DX =    0.0                 !
 ! R38   R(28,39)                1.0101         -DE/DX =    0.0                 !
 ! R39   R(28,40)                1.0076         -DE/DX =    0.0                 !
 ! R40   R(29,30)                1.2162         -DE/DX =    0.0                 !
 ! R41   R(36,37)                0.9615         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             115.1242         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             112.4889         -DE/DX =    0.0                 !
 ! A3    A(2,1,35)             108.4232         -DE/DX =    0.0                 !
 ! A4    A(11,1,13)            107.3561         -DE/DX =    0.0                 !
 ! A5    A(11,1,35)            105.0973         -DE/DX =    0.0                 !
 ! A6    A(13,1,35)            107.8907         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.9913         -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              112.5488         -DE/DX =    0.0                 !
 ! A9    A(1,2,34)             103.6869         -DE/DX =    0.0                 !
 ! A10   A(3,2,7)              111.679          -DE/DX =    0.0                 !
 ! A11   A(3,2,34)             107.0639         -DE/DX =    0.0                 !
 ! A12   A(7,2,34)             108.2958         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              111.3189         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              109.1895         -DE/DX =    0.0                 !
 ! A15   A(2,3,6)              111.9401         -DE/DX =    0.0                 !
 ! A16   A(4,3,5)              107.8731         -DE/DX =    0.0                 !
 ! A17   A(4,3,6)              108.3864         -DE/DX =    0.0                 !
 ! A18   A(5,3,6)              107.9951         -DE/DX =    0.0                 !
 ! A19   A(2,7,8)              112.7736         -DE/DX =    0.0                 !
 ! A20   A(2,7,9)              111.2093         -DE/DX =    0.0                 !
 ! A21   A(2,7,10)             109.7115         -DE/DX =    0.0                 !
 ! A22   A(8,7,9)              107.9445         -DE/DX =    0.0                 !
 ! A23   A(8,7,10)             107.4204         -DE/DX =    0.0                 !
 ! A24   A(9,7,10)             107.5752         -DE/DX =    0.0                 !
 ! A25   A(1,11,12)            122.5021         -DE/DX =    0.0                 !
 ! A26   A(1,11,36)            115.3672         -DE/DX =    0.0                 !
 ! A27   A(12,11,36)           122.1069         -DE/DX =    0.0                 !
 ! A28   A(11,12,16)           115.9901         -DE/DX =    0.0                 !
 ! A29   A(1,13,14)            109.4574         -DE/DX =    0.0                 !
 ! A30   A(1,13,15)            110.1996         -DE/DX =    0.0                 !
 ! A31   A(1,13,16)            112.959          -DE/DX =    0.0                 !
 ! A32   A(14,13,15)           106.1896         -DE/DX =    0.0                 !
 ! A33   A(14,13,16)           113.7254         -DE/DX =    0.0                 !
 ! A34   A(15,13,16)           103.9372         -DE/DX =    0.0                 !
 ! A35   A(12,16,13)            80.5588         -DE/DX =    0.0                 !
 ! A36   A(12,16,28)           162.7919         -DE/DX =    0.0                 !
 ! A37   A(12,16,30)            91.247          -DE/DX =    0.0                 !
 ! A38   A(12,16,33)           100.7508         -DE/DX =    0.0                 !
 ! A39   A(13,16,28)           102.14           -DE/DX =    0.0                 !
 ! A40   A(13,16,30)           159.5124         -DE/DX =    0.0                 !
 ! A41   A(13,16,33)            98.0459         -DE/DX =    0.0                 !
 ! A42   A(28,16,30)            80.4294         -DE/DX =    0.0                 !
 ! A43   A(28,16,33)            95.7199         -DE/DX =    0.0                 !
 ! A44   A(30,16,33)           101.9354         -DE/DX =    0.0                 !
 ! A45   A(18,20,19)           108.3851         -DE/DX =    0.0                 !
 ! A46   A(18,20,21)           111.2945         -DE/DX =    0.0                 !
 ! A47   A(18,20,27)           107.8652         -DE/DX =    0.0                 !
 ! A48   A(19,20,21)           111.9412         -DE/DX =    0.0                 !
 ! A49   A(19,20,27)           108.0015         -DE/DX =    0.0                 !
 ! A50   A(21,20,27)           109.2159         -DE/DX =    0.0                 !
 ! A51   A(17,21,20)           107.0594         -DE/DX =    0.0                 !
 ! A52   A(17,21,23)           108.2486         -DE/DX =    0.0                 !
 ! A53   A(17,21,26)           103.6854         -DE/DX =    0.0                 !
 ! A54   A(20,21,23)           111.6935         -DE/DX =    0.0                 !
 ! A55   A(20,21,26)           113.0053         -DE/DX =    0.0                 !
 ! A56   A(23,21,26)           112.5671         -DE/DX =    0.0                 !
 ! A57   A(21,23,22)           111.249          -DE/DX =    0.0                 !
 ! A58   A(21,23,24)           112.772          -DE/DX =    0.0                 !
 ! A59   A(21,23,32)           109.7116         -DE/DX =    0.0                 !
 ! A60   A(22,23,24)           107.9883         -DE/DX =    0.0                 !
 ! A61   A(22,23,32)           107.5964         -DE/DX =    0.0                 !
 ! A62   A(24,23,32)           107.3136         -DE/DX =    0.0                 !
 ! A63   A(29,25,31)           110.6233         -DE/DX =    0.0                 !
 ! A64   A(21,26,28)           112.5328         -DE/DX =    0.0                 !
 ! A65   A(21,26,29)           115.4266         -DE/DX =    0.0                 !
 ! A66   A(21,26,38)           108.4938         -DE/DX =    0.0                 !
 ! A67   A(28,26,29)           107.2813         -DE/DX =    0.0                 !
 ! A68   A(28,26,38)           107.6922         -DE/DX =    0.0                 !
 ! A69   A(29,26,38)           104.9056         -DE/DX =    0.0                 !
 ! A70   A(16,28,26)           112.9355         -DE/DX =    0.0                 !
 ! A71   A(16,28,39)           102.949          -DE/DX =    0.0                 !
 ! A72   A(16,28,40)           114.5671         -DE/DX =    0.0                 !
 ! A73   A(26,28,39)           110.254          -DE/DX =    0.0                 !
 ! A74   A(26,28,40)           109.4525         -DE/DX =    0.0                 !
 ! A75   A(39,28,40)           106.2506         -DE/DX =    0.0                 !
 ! A76   A(25,29,26)           115.4072         -DE/DX =    0.0                 !
 ! A77   A(25,29,30)           122.1489         -DE/DX =    0.0                 !
 ! A78   A(26,29,30)           122.4134         -DE/DX =    0.0                 !
 ! A79   A(16,30,29)           115.6626         -DE/DX =    0.0                 !
 ! A80   A(11,36,37)           110.6522         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -77.1684         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)            50.4696         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,34)          167.2748         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           159.4139         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -72.9481         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,34)           43.8571         -DE/DX =    0.0                 !
 ! D7    D(35,1,2,3)            40.1818         -DE/DX =    0.0                 !
 ! D8    D(35,1,2,7)           167.8198         -DE/DX =    0.0                 !
 ! D9    D(35,1,2,34)          -75.375          -DE/DX =    0.0                 !
 ! D10   D(2,1,11,12)         -130.4488         -DE/DX =    0.0                 !
 ! D11   D(2,1,11,36)           51.2942         -DE/DX =    0.0                 !
 ! D12   D(13,1,11,12)          -4.349          -DE/DX =    0.0                 !
 ! D13   D(13,1,11,36)         177.3941         -DE/DX =    0.0                 !
 ! D14   D(35,1,11,12)         110.339          -DE/DX =    0.0                 !
 ! D15   D(35,1,11,36)         -67.918          -DE/DX =    0.0                 !
 ! D16   D(2,1,13,14)          -96.6121         -DE/DX =    0.0                 !
 ! D17   D(2,1,13,15)           19.8153         -DE/DX =    0.0                 !
 ! D18   D(2,1,13,16)          135.5742         -DE/DX =    0.0                 !
 ! D19   D(11,1,13,14)         135.7379         -DE/DX =    0.0                 !
 ! D20   D(11,1,13,15)        -107.8347         -DE/DX =    0.0                 !
 ! D21   D(11,1,13,16)           7.9242         -DE/DX =    0.0                 !
 ! D22   D(35,1,13,14)          22.9301         -DE/DX =    0.0                 !
 ! D23   D(35,1,13,15)         139.3575         -DE/DX =    0.0                 !
 ! D24   D(35,1,13,16)        -104.8836         -DE/DX =    0.0                 !
 ! D25   D(1,2,3,4)            -52.3721         -DE/DX =    0.0                 !
 ! D26   D(1,2,3,5)           -171.3624         -DE/DX =    0.0                 !
 ! D27   D(1,2,3,6)             69.11           -DE/DX =    0.0                 !
 ! D28   D(7,2,3,4)            179.5353         -DE/DX =    0.0                 !
 ! D29   D(7,2,3,5)             60.545          -DE/DX =    0.0                 !
 ! D30   D(7,2,3,6)            -58.9825         -DE/DX =    0.0                 !
 ! D31   D(34,2,3,4)            61.1503         -DE/DX =    0.0                 !
 ! D32   D(34,2,3,5)           -57.8399         -DE/DX =    0.0                 !
 ! D33   D(34,2,3,6)          -177.3675         -DE/DX =    0.0                 !
 ! D34   D(1,2,7,8)             51.9905         -DE/DX =    0.0                 !
 ! D35   D(1,2,7,9)            -69.4316         -DE/DX =    0.0                 !
 ! D36   D(1,2,7,10)           171.6809         -DE/DX =    0.0                 !
 ! D37   D(3,2,7,8)           -179.681          -DE/DX =    0.0                 !
 ! D38   D(3,2,7,9)             58.8969         -DE/DX =    0.0                 !
 ! D39   D(3,2,7,10)           -59.9906         -DE/DX =    0.0                 !
 ! D40   D(34,2,7,8)           -62.0341         -DE/DX =    0.0                 !
 ! D41   D(34,2,7,9)           176.5439         -DE/DX =    0.0                 !
 ! D42   D(34,2,7,10)           57.6564         -DE/DX =    0.0                 !
 ! D43   D(1,11,12,16)          -1.672          -DE/DX =    0.0                 !
 ! D44   D(36,11,12,16)        176.4685         -DE/DX =    0.0                 !
 ! D45   D(1,11,36,37)         178.3462         -DE/DX =    0.0                 !
 ! D46   D(12,11,36,37)          0.0817         -DE/DX =    0.0                 !
 ! D47   D(11,12,16,13)          5.0022         -DE/DX =    0.0                 !
 ! D48   D(11,12,16,28)        -95.5828         -DE/DX =    0.0                 !
 ! D49   D(11,12,16,30)       -156.121          -DE/DX =    0.0                 !
 ! D50   D(11,12,16,33)        101.4818         -DE/DX =    0.0                 !
 ! D51   D(1,13,16,12)          -7.2082         -DE/DX =    0.0                 !
 ! D52   D(1,13,16,28)         155.4866         -DE/DX =    0.0                 !
 ! D53   D(1,13,16,30)          60.3331         -DE/DX =    0.0                 !
 ! D54   D(1,13,16,33)        -106.8492         -DE/DX =    0.0                 !
 ! D55   D(14,13,16,12)       -132.7535         -DE/DX =    0.0                 !
 ! D56   D(14,13,16,28)         29.9413         -DE/DX =    0.0                 !
 ! D57   D(14,13,16,30)        -65.2122         -DE/DX =    0.0                 !
 ! D58   D(14,13,16,33)        127.6055         -DE/DX =    0.0                 !
 ! D59   D(15,13,16,12)        112.2311         -DE/DX =    0.0                 !
 ! D60   D(15,13,16,28)        -85.0741         -DE/DX =    0.0                 !
 ! D61   D(15,13,16,30)        179.7724         -DE/DX =    0.0                 !
 ! D62   D(15,13,16,33)         12.5901         -DE/DX =    0.0                 !
 ! D63   D(12,16,28,26)        -51.7646         -DE/DX =    0.0                 !
 ! D64   D(12,16,28,39)       -170.6464         -DE/DX =    0.0                 !
 ! D65   D(12,16,28,40)         74.4665         -DE/DX =    0.0                 !
 ! D66   D(13,16,28,26)       -149.0849         -DE/DX =    0.0                 !
 ! D67   D(13,16,28,39)         92.0334         -DE/DX =    0.0                 !
 ! D68   D(13,16,28,40)        -22.8538         -DE/DX =    0.0                 !
 ! D69   D(30,16,28,26)         10.213          -DE/DX =    0.0                 !
 ! D70   D(30,16,28,39)       -108.6688         -DE/DX =    0.0                 !
 ! D71   D(30,16,28,40)        136.4441         -DE/DX =    0.0                 !
 ! D72   D(33,16,28,26)        111.3928         -DE/DX =    0.0                 !
 ! D73   D(33,16,28,39)         -7.4889         -DE/DX =    0.0                 !
 ! D74   D(33,16,28,40)       -122.3761         -DE/DX =    0.0                 !
 ! D75   D(12,16,30,29)        157.8769         -DE/DX =    0.0                 !
 ! D76   D(13,16,30,29)         92.1143         -DE/DX =    0.0                 !
 ! D77   D(28,16,30,29)         -6.9805         -DE/DX =    0.0                 !
 ! D78   D(33,16,30,29)       -100.8604         -DE/DX =    0.0                 !
 ! D79   D(18,20,21,17)        -61.2895         -DE/DX =    0.0                 !
 ! D80   D(18,20,21,23)       -179.6225         -DE/DX =    0.0                 !
 ! D81   D(18,20,21,26)         52.2357         -DE/DX =    0.0                 !
 ! D82   D(19,20,21,17)        177.2465         -DE/DX =    0.0                 !
 ! D83   D(19,20,21,23)         58.9135         -DE/DX =    0.0                 !
 ! D84   D(19,20,21,26)        -69.2283         -DE/DX =    0.0                 !
 ! D85   D(27,20,21,17)         57.6928         -DE/DX =    0.0                 !
 ! D86   D(27,20,21,23)        -60.6402         -DE/DX =    0.0                 !
 ! D87   D(27,20,21,26)        171.218          -DE/DX =    0.0                 !
 ! D88   D(17,21,23,22)       -176.7185         -DE/DX =    0.0                 !
 ! D89   D(17,21,23,24)         61.7747         -DE/DX =    0.0                 !
 ! D90   D(17,21,23,32)        -57.7799         -DE/DX =    0.0                 !
 ! D91   D(20,21,23,22)        -59.098          -DE/DX =    0.0                 !
 ! D92   D(20,21,23,24)        179.3953         -DE/DX =    0.0                 !
 ! D93   D(20,21,23,32)         59.8406         -DE/DX =    0.0                 !
 ! D94   D(26,21,23,22)         69.2772         -DE/DX =    0.0                 !
 ! D95   D(26,21,23,24)        -52.2296         -DE/DX =    0.0                 !
 ! D96   D(26,21,23,32)       -171.7842         -DE/DX =    0.0                 !
 ! D97   D(17,21,26,28)        -43.8283         -DE/DX =    0.0                 !
 ! D98   D(17,21,26,29)       -167.4252         -DE/DX =    0.0                 !
 ! D99   D(17,21,26,38)         75.2305         -DE/DX =    0.0                 !
 ! D100  D(20,21,26,28)       -159.3854         -DE/DX =    0.0                 !
 ! D101  D(20,21,26,29)         77.0177         -DE/DX =    0.0                 !
 ! D102  D(20,21,26,38)        -40.3267         -DE/DX =    0.0                 !
 ! D103  D(23,21,26,28)         72.929          -DE/DX =    0.0                 !
 ! D104  D(23,21,26,29)        -50.668          -DE/DX =    0.0                 !
 ! D105  D(23,21,26,38)       -168.0123         -DE/DX =    0.0                 !
 ! D106  D(31,25,29,26)       -177.9792         -DE/DX =    0.0                 !
 ! D107  D(31,25,29,30)          0.0573         -DE/DX =    0.0                 !
 ! D108  D(21,26,28,16)       -139.3411         -DE/DX =    0.0                 !
 ! D109  D(21,26,28,39)        -24.7904         -DE/DX =    0.0                 !
 ! D110  D(21,26,28,40)         91.7395         -DE/DX =    0.0                 !
 ! D111  D(29,26,28,16)        -11.3244         -DE/DX =    0.0                 !
 ! D112  D(29,26,28,39)        103.2262         -DE/DX =    0.0                 !
 ! D113  D(29,26,28,40)       -140.2439         -DE/DX =    0.0                 !
 ! D114  D(38,26,28,16)        101.1333         -DE/DX =    0.0                 !
 ! D115  D(38,26,28,39)       -144.316          -DE/DX =    0.0                 !
 ! D116  D(38,26,28,40)        -27.7861         -DE/DX =    0.0                 !
 ! D117  D(21,26,29,25)        -49.3402         -DE/DX =    0.0                 !
 ! D118  D(21,26,29,30)        132.6291         -DE/DX =    0.0                 !
 ! D119  D(28,26,29,25)       -175.6587         -DE/DX =    0.0                 !
 ! D120  D(28,26,29,30)          6.3106         -DE/DX =    0.0                 !
 ! D121  D(38,26,29,25)         70.0004         -DE/DX =    0.0                 !
 ! D122  D(38,26,29,30)       -108.0303         -DE/DX =    0.0                 !
 ! D123  D(25,29,30,16)       -175.7249         -DE/DX =    0.0                 !
 ! D124  D(26,29,30,16)          2.1741         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   37       0.021 Angstoms.
 Leave Link  103 at Fri Jul 23 04:47:53 2021, MaxMem=  4294967296 cpu:       141.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.806134   -0.388018    0.888366
      2          6           0        4.083379    0.479987    0.886313
      3          6           0        5.358891   -0.337185    1.056779
      4          1           0        5.299511   -0.984984    1.926378
      5          1           0        6.197624    0.336422    1.199903
      6          1           0        5.566245   -0.949924    0.187732
      7          6           0        4.162437    1.401645   -0.326921
      8          1           0        3.263807    1.997006   -0.462024
      9          1           0        4.329965    0.836341   -1.239871
     10          1           0        4.993041    2.089280   -0.210433
     11          6           0        2.535296   -1.133100   -0.396705
     12          8           0        1.452906   -1.107641   -0.951393
     13          7           0        1.594250    0.391413    1.209289
     14          1           0        1.383490    0.295626    2.189930
     15          1           0        1.760349    1.374829    1.051783
     16         29           0        0.009020   -0.046768   -0.024093
     17          1           0       -3.987418    1.138207    1.724859
     18          1           0       -5.250534   -0.970942    1.967670
     19          1           0       -5.551866   -0.998473    0.234561
     20          6           0       -5.343767   -0.353078    1.079410
     21          6           0       -4.093158    0.490042    0.857714
     22          1           0       -4.384160    0.770028   -1.274596
     23          6           0       -4.218108    1.368755   -0.383134
     24          1           0       -3.339615    1.985450   -0.551952
     25          8           0       -3.513543   -1.844543   -0.830794
     26          6           0       -2.794372   -0.343933    0.864621
     27          1           0       -6.196901    0.303093    1.218338
     28          7           0       -1.597659    0.475415    1.136884
     29          6           0       -2.522228   -1.130729   -0.395543
     30          8           0       -1.437420   -1.126218   -0.945441
     31          1           0       -3.256511   -2.338984   -1.614271
     32          1           0       -5.065483    2.036933   -0.274397
     33         17           0        0.029258    2.008626   -1.351105
     34          1           0        3.977467    1.095871    1.776707
     35          1           0        2.916643   -1.159414    1.644664
     36          8           0        3.526997   -1.832961   -0.852614
     37          1           0        3.273499   -2.297480   -1.655342
     38          1           0       -2.868681   -1.090890    1.649842
     39          1           0       -1.764415    1.436245    0.873600
     40          1           0       -1.414015    0.482329    2.127576
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544277   0.000000
     3  C    2.558811   1.524389   0.000000
     4  H    2.766001   2.169528   1.085989   0.000000
     5  H    3.481964   2.142191   1.085221   1.755132   0.000000
     6  H    2.902557   2.175214   1.083369   1.759337   1.754371
     7  C    2.553306   1.525661   2.523818   3.473657   2.758238
     8  H    2.778734   2.188849   3.484909   4.329067   3.758567
     9  H    2.889724   2.169897   2.776771   3.779203   3.112968
    10  H    3.482374   2.149456   2.761776   3.756459   2.551975
    11  C    1.509937   2.577741   3.273957   3.613799   4.256913
    12  O    2.394535   3.580100   4.459045   4.805516   5.406084
    13  N    1.476200   2.511557   3.837530   4.017168   4.603712
    14  H    2.045814   3.003798   4.181901   4.128515   4.915049
    15  H    2.056211   2.494912   3.985038   4.342730   4.559566
    16  Cu   2.961905   4.207934   5.465689   5.716107   6.320113
    17  H    7.012948   8.140895   9.485600   9.528672  10.230030
    18  H    8.149515   9.507704  10.667299  10.550135  11.548116
    19  H    8.405730   9.769779  10.961660  10.982478  11.864416
    20  C    8.152215   9.465852  10.702694  10.695608  11.562597
    21  C    6.955010   8.176593   9.490267   9.567652  10.297615
    22  H    7.597355   8.743733  10.079101  10.348902  10.875905
    23  C    7.351391   8.444885   9.833743  10.072686  10.585802
    24  H    6.743746   7.709466   9.145856   9.465733   9.836017
    25  O    6.709344   8.128045   9.195387   9.274198  10.158105
    26  C    5.600730   6.926959   8.155530   8.188358   9.023929
    27  H    9.035550  10.287161  11.574645  11.589994  12.394584
    28  N    4.494516   5.686563   7.004308   7.094154   7.796777
    29  C    5.530958   6.918931   8.053012   8.160402   8.985200
    30  O    4.681403   6.034437   7.128906   7.324857   8.064472
    31  H    6.842889   8.250667   9.239419   9.358153  10.220472
    32  H    8.318339   9.352700  10.773859  11.018552  11.485768
    33  Cl   4.297694   4.876338   6.301248   6.890512   6.881326
    34  H    2.088802   1.087810   2.116667   2.469850   2.416312
    35  H    1.085933   2.150350   2.643151   2.405795   3.633205
    36  O    2.374556   2.946720   3.039567   3.403479   4.006408
    37  H    3.214798   3.851005   3.942996   4.319270   4.862137
    38  H    5.768657   7.168108   8.283281   8.173558   9.188991
    39  H    4.921186   5.925477   7.343031   7.541203   8.044262
    40  H    4.483615   5.635785   6.905828   6.874948   7.669349
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786651   0.000000
     8  H    3.795761   1.086390   0.000000
     9  H    2.599458   1.086790   1.757521   0.000000
    10  H    3.118310   1.084580   1.749875   1.751933   0.000000
    11  C    3.092212   3.012871   3.214430   2.794721   4.056962
    12  O    4.271070   3.745403   3.627352   3.484215   4.827202
    13  N    4.315032   3.158495   2.856333   3.698713   4.055878
    14  H    4.801628   3.909010   3.669216   4.553857   4.691247
    15  H    4.542676   2.769760   2.222409   3.484906   3.543152
    16  Cu   5.634121   4.409136   3.868132   4.574775   5.425670
    17  H    9.899269   8.408290   7.622353   8.835134   9.235721
    18  H   10.962268   9.974885   9.338422  10.263554  10.910542
    19  H   11.118316  10.022152   9.336714  10.158301  10.996696
    20  C   10.962650   9.768559   9.054792  10.018726  10.699459
    21  C    9.789098   8.389829   7.624801   8.687277   9.287492
    22  H   10.203294   8.622143   7.788270   8.714446   9.529154
    23  C   10.071530   8.380798   7.508660   8.607381   9.240901
    24  H    9.406270   7.528098   6.604045   7.785637   8.340299
    25  O    9.180429   8.349389   7.799100   8.299102   9.392645
    26  C    8.409835   7.270764   6.628840   7.521842   8.229220
    27  H   11.874503  10.531407   9.756945  10.823218  11.421325
    28  N    7.365732   6.014926   5.339064   6.396558   6.917887
    29  C    8.111492   7.148593   6.577641   7.178775   8.178142
    30  O    7.096934   6.175035   5.664782   6.099266   7.227066
    31  H    9.111407   8.407757   7.914735   8.232708   9.467597
    32  H   11.052987   9.249911   8.331499   9.520924  10.058864
    33  Cl   6.463688   4.301227   3.354536   4.459003   5.093798
    34  H    3.038805   2.133767   2.516599   3.048172   2.442740
    35  H    3.030994   3.463838   3.810728   3.781674   4.278648
    36  O    2.453693   3.338086   3.858819   2.814232   4.236232
    37  H    3.235663   4.029695   4.457209   3.333102   4.928311
    38  H    8.561870   7.717315   7.183488   7.992820   8.682211
    39  H    7.739690   6.047316   5.232721   6.478280   6.874940
    40  H    7.385010   6.161697   5.557184   6.667708   7.007064
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216509   0.000000
    13  N    2.406018   2.633569   0.000000
    14  H    3.171529   3.441204   1.007597   0.000000
    15  H    2.998061   3.204667   1.009705   1.613096   0.000000
    16  Cu   2.775072   2.017460   2.055769   2.628364   2.499120
    17  H    7.225349   6.465546   5.654957   5.456454   5.791878
    18  H    8.138532   7.312710   7.020130   6.757504   7.449427
    19  H    8.112879   7.105297   7.344989   7.321020   7.731036
    20  C    8.054004   7.133603   6.979056   6.849092   7.311285
    21  C    6.938627   6.048494   5.699118   5.639705   5.923179
    22  H    7.229900   6.140150   6.484938   6.744908   6.597940
    23  C    7.201939   6.214166   6.105286   6.257009   6.148250
    24  H    6.653122   5.717957   5.475943   5.716743   5.380935
    25  O    6.105983   5.022269   5.937254   6.138894   6.459287
    26  C    5.533451   4.681936   4.463130   4.429448   4.871823
    27  H    8.995681   8.075733   7.791657   7.642407   8.030828
    28  N    4.692604   4.021557   3.193836   3.166778   3.477414
    29  C    5.057525   4.013876   4.673093   4.896304   5.168466
    30  O    4.010439   2.890392   4.017099   4.450811   4.524363
    31  H    6.040004   4.912660   6.241589   6.553070   6.787425
    32  H    8.236255   7.268842   7.018625   7.119993   6.984921
    33  Cl   4.130563   3.449299   3.408841   4.160197   3.028571
    34  H    3.431019   4.321042   2.549107   2.745880   2.349243
    35  H    2.076850   2.980724   2.084068   2.182892   2.847966
    36  O    1.296584   2.199477   3.596497   4.287491   4.127674
    37  H    1.866786   2.286005   4.272719   5.008238   4.806662
    38  H    5.778677   5.044088   4.723248   4.505007   5.278766
    39  H    5.167468   4.489222   3.533411   3.597644   3.529799
    40  H    4.957687   4.497476   3.146613   2.804421   3.468497
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.520455   0.000000
    18  H    5.699484   2.470410   0.000000
    19  H    5.647663   3.038731   1.759325   0.000000
    20  C    5.473927   2.116652   1.086027   1.083333   0.000000
    21  C    4.230084   1.087768   2.169330   2.175276   1.524475
    22  H    4.640145   3.047899   3.780723   2.601670   2.779129
    23  C    4.472273   2.133075   3.473667   2.786437   2.524055
    24  H    3.952456   2.514227   4.329013   3.796901   3.485209
    25  O    4.036236   3.956351   3.407597   2.450628   3.036951
    26  C    2.955863   2.088087   2.764523   2.903304   2.558444
    27  H    6.338730   2.415739   1.755071   1.754412   1.085218
    28  N    2.049868   2.548716   4.015675   4.315355   3.837060
    29  C    2.778518   3.433796   3.613026   3.097294   3.277394
    30  O    2.026396   4.331352   4.801059   4.282219   4.467362
    31  H    4.294952   4.875948   4.321801   3.237870   3.944157
    32  H    5.491360   2.442735   3.756117   3.115974   2.760867
    33  Cl   2.446634   5.133505   6.911461   6.534978   6.352515
    34  H    4.505228   7.965166   9.458550   9.877888   9.458915
    35  H    3.532280   7.276782   8.175734   8.586614   8.318898
    36  O    4.031513   8.481606   9.259704   9.181726   9.198545
    37  H    4.287599   8.714966   9.356552   9.118456   9.247532
    38  H    3.489042   2.495210   2.405956   3.034970   2.644959
    39  H    2.479970   2.399002   4.375449   4.547638   4.006968
    40  H    2.633373   2.686031   4.105660   4.785196   4.152049
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170212   0.000000
    23  C    1.525600   1.086624   0.000000
    24  H    2.188888   1.757993   1.086536   0.000000
    25  O    2.938928   2.791221   3.319954   3.844067   0.000000
    26  C    1.543505   2.888700   2.552885   2.780287   2.375598
    27  H    2.142600   3.117495   2.759705   3.758768   4.001461
    28  N    2.511108   3.696839   3.158364   2.857759   3.595076
    29  C    2.581738   2.802213   3.020527   3.225393   1.296795
    30  O    3.593968   3.519569   3.778003   3.668196   2.199869
    31  H    3.848905   3.324593   4.023393   4.453780   0.961443
    32  H    2.149410   1.752041   1.084587   1.748801   4.217102
    33  Cl   4.917244   4.584565   4.403013   3.462440   5.260140
    34  H    8.145340   8.906931   8.479789   7.730051   8.459333
    35  H    7.244122   8.096082   7.836343   7.338669   6.924202
    36  O    8.147903   8.339066   8.393929   7.862635   7.040583
    37  H    8.267609   8.257985   8.437060   7.955768   6.851932
    38  H    2.150850   3.783124   3.464650   3.812289   2.671589
    39  H    2.513682   3.452775   2.757634   2.194330   4.089984
    40  H    2.964864   4.525407   3.866828   3.625904   4.309792
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481518   0.000000
    28  N    1.475662   4.603190   0.000000
    29  C    1.510339   4.261887   2.404758   0.000000
    30  O    2.393661   5.420105   2.631916   1.216231   0.000000
    31  H    3.215386   4.863140   4.271005   1.866640   2.286313
    32  H    3.481929   2.552365   4.056581   4.064099   4.859904
    33  Cl   4.291487   6.948089   3.344799   4.156770   3.484674
    34  H    6.983032  10.220471   5.645916   7.205724   6.455134
    35  H    5.821440   9.239988   4.827984   5.809009   5.066321
    36  O    6.717574  10.168863   5.962282   6.106977   5.015330
    37  H    6.854606  10.232766   6.262081   6.044738   4.905973
    38  H    1.086295   3.634065   2.081330   2.074901   2.963992
    39  H    2.056678   4.588007   1.010108   2.962155   3.159438
    40  H    2.045275   4.871842   1.007593   3.193153   3.468632
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.921004   0.000000
    33  Cl   5.455937   5.207349   0.000000
    34  H    8.696401   9.320277   5.119051   0.000000
    35  H    7.079539   8.809867   5.229541   2.495815   0.000000
    36  O    6.844864   9.441458   5.219240   3.961605   2.657554
    37  H    6.530272   9.499093   5.400020   4.877434   3.508928
    38  H    3.516046   4.279241   5.197185   7.188029   5.785733
    39  H    4.761114   3.546233   2.914481   5.822428   5.407799
    40  H    5.035476   4.638910   4.063722   5.437611   4.656514
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961463   0.000000
    38  H    6.907797   7.078593   0.000000
    39  H    6.454965   6.761422   2.865025   0.000000
    40  H    6.217371   6.634048   2.195292   1.614060   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.28D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.803422   -0.341433    0.888794
      2          6           0        4.080532    0.526111    0.854929
      3          6           0        5.356405   -0.284548    1.051763
      4          1           0        5.298339   -0.901890    1.943328
      5          1           0        6.195236    0.393691    1.170327
      6          1           0        5.562633   -0.926955    0.204136
      7          6           0        4.157754    1.405267   -0.389564
      8          1           0        3.258847    1.995508   -0.543914
      9          1           0        4.324088    0.808744   -1.282651
     10          1           0        4.988417    2.096603   -0.298094
     11          6           0        2.530895   -1.130540   -0.369359
     12          8           0        1.447727   -1.124389   -0.923075
     13          7           0        1.591872    0.448508    1.184270
     14          1           0        1.382499    0.386672    2.167932
     15          1           0        1.757603    1.425905    0.992615
     16         29           0        0.004981   -0.032227   -0.030992
     17          1           0       -3.989181    1.212121    1.681544
     18          1           0       -5.251640   -0.887496    1.998927
     19          1           0       -5.555395   -0.974980    0.268232
     20          6           0       -5.346210   -0.300731    1.089962
     21          6           0       -4.096038    0.534343    0.837483
     22          1           0       -4.390067    0.740388   -1.302823
     23          6           0       -4.222857    1.369605   -0.432835
     24          1           0       -3.344694    1.980181   -0.624114
     25          8           0       -3.518438   -1.857182   -0.770087
     26          6           0       -2.797119   -0.298762    0.871405
     27          1           0       -6.199246    0.359765    1.207312
     28          7           0       -1.600149    0.529633    1.113487
     29          6           0       -2.526622   -1.128642   -0.361176
     30          8           0       -1.442585   -1.143042   -0.912424
     31          1           0       -3.262430   -2.378397   -1.536355
     32          1           0       -5.070179    2.041057   -0.346081
     33         17           0        0.023054    1.976046   -1.428321
     34          1           0        3.975775    1.172409    1.723638
     35          1           0        2.915105   -1.086201    1.671161
     36          8           0        3.522062   -1.845650   -0.802184
     37          1           0        3.267510   -2.337678   -1.588009
     38          1           0       -2.870217   -1.018124    1.682092
     39          1           0       -1.767417    1.480765    0.817366
     40          1           0       -1.415118    0.570824    2.103089
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7300357      0.1661948      0.1579952
 Leave Link  202 at Fri Jul 23 04:47:53 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38729-102.73070 -39.76226 -34.84220 -34.83941
 Alpha  occ. eigenvalues --  -34.80424 -19.77497 -19.77470 -19.73746 -19.73674
 Alpha  occ. eigenvalues --  -14.85886 -14.85873 -10.78314 -10.78292 -10.66925
 Alpha  occ. eigenvalues --  -10.66918 -10.61328 -10.61283 -10.57878 -10.57857
 Alpha  occ. eigenvalues --  -10.57376 -10.57362  -9.80712  -7.45634  -7.45505
 Alpha  occ. eigenvalues --   -7.45503  -4.79146  -3.24390  -3.23870  -3.16899
 Alpha  occ. eigenvalues --   -1.32501  -1.32432  -1.22780  -1.22592  -1.08876
 Alpha  occ. eigenvalues --   -1.08644  -0.94201  -0.94071  -0.86275  -0.86071
 Alpha  occ. eigenvalues --   -0.84474  -0.80321  -0.80316  -0.76065  -0.76030
 Alpha  occ. eigenvalues --   -0.70267  -0.70106  -0.68228  -0.68007  -0.66011
 Alpha  occ. eigenvalues --   -0.65455  -0.61492  -0.60274  -0.59681  -0.59655
 Alpha  occ. eigenvalues --   -0.58926  -0.58874  -0.57499  -0.56505  -0.55504
 Alpha  occ. eigenvalues --   -0.55001  -0.54796  -0.53694  -0.53378  -0.52676
 Alpha  occ. eigenvalues --   -0.52559  -0.50824  -0.50272  -0.48539  -0.48010
 Alpha  occ. eigenvalues --   -0.46510  -0.46007  -0.45551  -0.45177  -0.44934
 Alpha  occ. eigenvalues --   -0.44440  -0.44156  -0.42501  -0.41539  -0.41434
 Alpha  occ. eigenvalues --   -0.41398  -0.40471  -0.40197  -0.37874  -0.34013
 Alpha  occ. eigenvalues --   -0.33078  -0.33023
 Alpha virt. eigenvalues --   -0.00798   0.00448   0.00478   0.01591   0.01615
 Alpha virt. eigenvalues --    0.02418   0.02659   0.02784   0.03544   0.04289
 Alpha virt. eigenvalues --    0.04426   0.04630   0.05027   0.05247   0.05878
 Alpha virt. eigenvalues --    0.06564   0.06709   0.06774   0.06840   0.07395
 Alpha virt. eigenvalues --    0.08158   0.08420   0.09090   0.09547   0.09756
 Alpha virt. eigenvalues --    0.10062   0.10446   0.10732   0.10917   0.11258
 Alpha virt. eigenvalues --    0.11281   0.11972   0.12637   0.12895   0.13345
 Alpha virt. eigenvalues --    0.13443   0.13580   0.13935   0.14081   0.14188
 Alpha virt. eigenvalues --    0.14940   0.15073   0.15183   0.15307   0.15622
 Alpha virt. eigenvalues --    0.15633   0.16074   0.16259   0.16429   0.16614
 Alpha virt. eigenvalues --    0.16824   0.17263   0.17411   0.17484   0.18089
 Alpha virt. eigenvalues --    0.18385   0.18779   0.19091   0.19258   0.19584
 Alpha virt. eigenvalues --    0.19757   0.20173   0.20233   0.20469   0.20758
 Alpha virt. eigenvalues --    0.20933   0.21056   0.21703   0.21928   0.22216
 Alpha virt. eigenvalues --    0.22495   0.23299   0.23956   0.24221   0.24534
 Alpha virt. eigenvalues --    0.24626   0.24905   0.25579   0.25874   0.26293
 Alpha virt. eigenvalues --    0.26582   0.26677   0.27046   0.27542   0.27882
 Alpha virt. eigenvalues --    0.28220   0.28366   0.28581   0.29133   0.29531
 Alpha virt. eigenvalues --    0.29584   0.30452   0.30613   0.31100   0.31217
 Alpha virt. eigenvalues --    0.31598   0.32066   0.32640   0.33269   0.33368
 Alpha virt. eigenvalues --    0.33536   0.33981   0.34198   0.34768   0.35049
 Alpha virt. eigenvalues --    0.35350   0.36086   0.36378   0.37040   0.37255
 Alpha virt. eigenvalues --    0.37503   0.37899   0.38517   0.39236   0.39394
 Alpha virt. eigenvalues --    0.39655   0.40000   0.40873   0.41514   0.41998
 Alpha virt. eigenvalues --    0.42291   0.42940   0.43251   0.43833   0.44336
 Alpha virt. eigenvalues --    0.45343   0.45560   0.46688   0.47073   0.47488
 Alpha virt. eigenvalues --    0.48444   0.48706   0.48929   0.50466   0.50862
 Alpha virt. eigenvalues --    0.50925   0.52552   0.52936   0.53480   0.53843
 Alpha virt. eigenvalues --    0.54082   0.54526   0.56192   0.56693   0.56803
 Alpha virt. eigenvalues --    0.57855   0.59081   0.59617   0.60704   0.61321
 Alpha virt. eigenvalues --    0.61864   0.62177   0.62385   0.63018   0.63792
 Alpha virt. eigenvalues --    0.64093   0.64387   0.65517   0.67571   0.68600
 Alpha virt. eigenvalues --    0.69583   0.70502   0.70982   0.71076   0.71756
 Alpha virt. eigenvalues --    0.72029   0.72489   0.73066   0.74277   0.74743
 Alpha virt. eigenvalues --    0.75068   0.75368   0.75870   0.76297   0.76587
 Alpha virt. eigenvalues --    0.76870   0.78083   0.78438   0.79202   0.79910
 Alpha virt. eigenvalues --    0.80148   0.80481   0.81005   0.81459   0.81654
 Alpha virt. eigenvalues --    0.81955   0.82999   0.83572   0.83888   0.84338
 Alpha virt. eigenvalues --    0.85799   0.85942   0.86976   0.87807   0.88550
 Alpha virt. eigenvalues --    0.89642   0.91466   0.92262   0.94662   0.95347
 Alpha virt. eigenvalues --    0.95714   0.97033   0.98838   0.99858   1.01351
 Alpha virt. eigenvalues --    1.02065   1.03070   1.06065   1.06536   1.08059
 Alpha virt. eigenvalues --    1.08378   1.10291   1.10720   1.11599   1.13383
 Alpha virt. eigenvalues --    1.14960   1.15427   1.16407   1.17751   1.18397
 Alpha virt. eigenvalues --    1.19334   1.19992   1.21119   1.21889   1.25118
 Alpha virt. eigenvalues --    1.25167   1.26107   1.27069   1.27941   1.28438
 Alpha virt. eigenvalues --    1.30527   1.31586   1.32105   1.32500   1.33642
 Alpha virt. eigenvalues --    1.34394   1.36021   1.36641   1.39049   1.40012
 Alpha virt. eigenvalues --    1.43103   1.43407   1.45857   1.47141   1.48615
 Alpha virt. eigenvalues --    1.52648   1.53615   1.54751   1.55414   1.55724
 Alpha virt. eigenvalues --    1.55945   1.57349   1.57590   1.58686   1.58968
 Alpha virt. eigenvalues --    1.59346   1.59690   1.61842   1.61988   1.62872
 Alpha virt. eigenvalues --    1.63048   1.65188   1.65491   1.66216   1.66546
 Alpha virt. eigenvalues --    1.67522   1.68801   1.68837   1.69115   1.71244
 Alpha virt. eigenvalues --    1.72112   1.72482   1.72640   1.73487   1.74898
 Alpha virt. eigenvalues --    1.76109   1.76324   1.76492   1.76665   1.78143
 Alpha virt. eigenvalues --    1.79586   1.80141   1.80475   1.81750   1.82159
 Alpha virt. eigenvalues --    1.84674   1.84919   1.86530   1.86794   1.88296
 Alpha virt. eigenvalues --    1.88864   1.89871   1.90098   1.90346   1.92224
 Alpha virt. eigenvalues --    1.93056   1.93184   1.93614   1.95539   1.96300
 Alpha virt. eigenvalues --    1.96555   1.99537   2.00643   2.01358   2.02387
 Alpha virt. eigenvalues --    2.03424   2.03765   2.06138   2.06734   2.08503
 Alpha virt. eigenvalues --    2.09329   2.10587   2.12125   2.12335   2.12836
 Alpha virt. eigenvalues --    2.15557   2.16029   2.17554   2.18587   2.20713
 Alpha virt. eigenvalues --    2.21225   2.22228   2.22961   2.24648   2.26117
 Alpha virt. eigenvalues --    2.27853   2.28403   2.29213   2.29472   2.32179
 Alpha virt. eigenvalues --    2.32274   2.33512   2.35150   2.35978   2.38882
 Alpha virt. eigenvalues --    2.40911   2.44258   2.45137   2.47818   2.48426
 Alpha virt. eigenvalues --    2.49614   2.50933   2.52878   2.53008   2.56537
 Alpha virt. eigenvalues --    2.58415   2.59705   2.60479   2.60775   2.62738
 Alpha virt. eigenvalues --    2.63466   2.64017   2.64476   2.64800   2.65240
 Alpha virt. eigenvalues --    2.65395   2.66422   2.67195   2.67814   2.70438
 Alpha virt. eigenvalues --    2.70594   2.71420   2.72559   2.73148   2.75048
 Alpha virt. eigenvalues --    2.75709   2.76509   2.76586   2.78077   2.78807
 Alpha virt. eigenvalues --    2.80677   2.80917   2.81997   2.82820   2.85418
 Alpha virt. eigenvalues --    2.85708   2.86799   2.87553   2.88695   2.89542
 Alpha virt. eigenvalues --    2.90592   2.91660   2.95765   2.95903   2.97025
 Alpha virt. eigenvalues --    2.97400   2.97776   2.99493   3.00413   3.01744
 Alpha virt. eigenvalues --    3.05298   3.06350   3.08097   3.08723   3.10017
 Alpha virt. eigenvalues --    3.10984   3.12518   3.12983   3.14275   3.15805
 Alpha virt. eigenvalues --    3.16594   3.17670   3.19037   3.22778   3.26137
 Alpha virt. eigenvalues --    3.26703   3.30135   3.31788   3.33015   3.33746
 Alpha virt. eigenvalues --    3.35793   3.36875   3.39419   3.40210   3.42183
 Alpha virt. eigenvalues --    3.43816   3.46393   3.48135   3.59890   3.59940
 Alpha virt. eigenvalues --    3.70843   3.72365   3.73253   3.75665   3.80120
 Alpha virt. eigenvalues --    3.84130   3.94738   3.94828   3.94931   3.95266
 Alpha virt. eigenvalues --    3.98077   3.98555   3.98832   3.99398   3.99597
 Alpha virt. eigenvalues --    4.01815   4.02169   4.02542   4.03532   4.04525
 Alpha virt. eigenvalues --    4.07386   4.08959   4.09375   4.13766   4.14134
 Alpha virt. eigenvalues --    4.23388   4.24142   4.25080   4.27784   4.37250
 Alpha virt. eigenvalues --    4.39980   4.40357   4.47492   4.47596   4.52019
 Alpha virt. eigenvalues --    4.53262   4.89661   4.90467   4.98420   4.98932
 Alpha virt. eigenvalues --    5.17690   5.18731   5.26312   5.26499   5.46087
 Alpha virt. eigenvalues --    5.46328   5.60370   5.61397   5.84754   5.85008
 Alpha virt. eigenvalues --    6.12091   6.12481   7.61533   7.64390   7.67456
 Alpha virt. eigenvalues --    7.73516   7.79429  10.07788  10.15130  10.16641
 Alpha virt. eigenvalues --   10.28736  24.20068  24.20839  24.24033  24.24867
 Alpha virt. eigenvalues --   24.27896  24.28310  24.41865  24.42102  24.42820
 Alpha virt. eigenvalues --   24.43599  26.31597  26.57864  26.77150  33.00795
 Alpha virt. eigenvalues --   36.10212  36.11527  43.73364  43.74549  43.84066
 Alpha virt. eigenvalues --   50.48810  50.49863  50.60388  50.61412 185.53749
 Alpha virt. eigenvalues --  217.12614 982.32972
  Beta  occ. eigenvalues -- -325.38726-102.73072 -39.73198 -34.80501 -34.80394
  Beta  occ. eigenvalues --  -34.79651 -19.77491 -19.77466 -19.73577 -19.73513
  Beta  occ. eigenvalues --  -14.85669 -14.85666 -10.78318 -10.78296 -10.66927
  Beta  occ. eigenvalues --  -10.66922 -10.61324 -10.61279 -10.57878 -10.57857
  Beta  occ. eigenvalues --  -10.57375 -10.57360  -9.80715  -7.45639  -7.45508
  Beta  occ. eigenvalues --   -7.45505  -4.72408  -3.14852  -3.13785  -3.13695
  Beta  occ. eigenvalues --   -1.32393  -1.32328  -1.22556  -1.22355  -1.08554
  Beta  occ. eigenvalues --   -1.08294  -0.94132  -0.93986  -0.86240  -0.86032
  Beta  occ. eigenvalues --   -0.84475  -0.80317  -0.80312  -0.75958  -0.75799
  Beta  occ. eigenvalues --   -0.70171  -0.70030  -0.67643  -0.65840  -0.65379
  Beta  occ. eigenvalues --   -0.65032  -0.60052  -0.59532  -0.59461  -0.58850
  Beta  occ. eigenvalues --   -0.58204  -0.57258  -0.55366  -0.54377  -0.53752
  Beta  occ. eigenvalues --   -0.53399  -0.52694  -0.52214  -0.52114  -0.50830
  Beta  occ. eigenvalues --   -0.50577  -0.50241  -0.48076  -0.47951  -0.46328
  Beta  occ. eigenvalues --   -0.46266  -0.45468  -0.45367  -0.44767  -0.44550
  Beta  occ. eigenvalues --   -0.43953  -0.43627  -0.41479  -0.41420  -0.41164
  Beta  occ. eigenvalues --   -0.40745  -0.40400  -0.39608  -0.33653  -0.33034
  Beta  occ. eigenvalues --   -0.32997
  Beta virt. eigenvalues --   -0.03770  -0.00773   0.00474   0.00498   0.01616
  Beta virt. eigenvalues --    0.01637   0.02432   0.02669   0.02802   0.03548
  Beta virt. eigenvalues --    0.04301   0.04436   0.04639   0.05034   0.05250
  Beta virt. eigenvalues --    0.05898   0.06587   0.06726   0.06792   0.06845
  Beta virt. eigenvalues --    0.07404   0.08164   0.08425   0.09098   0.09568
  Beta virt. eigenvalues --    0.09789   0.10071   0.10454   0.10741   0.10922
  Beta virt. eigenvalues --    0.11294   0.11326   0.11972   0.12670   0.12898
  Beta virt. eigenvalues --    0.13353   0.13455   0.13593   0.13950   0.14095
  Beta virt. eigenvalues --    0.14198   0.14948   0.15085   0.15195   0.15404
  Beta virt. eigenvalues --    0.15627   0.15641   0.16086   0.16267   0.16444
  Beta virt. eigenvalues --    0.16621   0.16881   0.17304   0.17430   0.17508
  Beta virt. eigenvalues --    0.18106   0.18405   0.18801   0.19158   0.19295
  Beta virt. eigenvalues --    0.19592   0.19845   0.20177   0.20256   0.20508
  Beta virt. eigenvalues --    0.20767   0.20963   0.21069   0.21744   0.21963
  Beta virt. eigenvalues --    0.22239   0.22530   0.23326   0.23966   0.24265
  Beta virt. eigenvalues --    0.24571   0.24674   0.24923   0.25601   0.25895
  Beta virt. eigenvalues --    0.26325   0.26597   0.26695   0.27103   0.27568
  Beta virt. eigenvalues --    0.27925   0.28229   0.28403   0.28600   0.29152
  Beta virt. eigenvalues --    0.29565   0.29624   0.30464   0.30658   0.31143
  Beta virt. eigenvalues --    0.31242   0.31625   0.32092   0.32703   0.33321
  Beta virt. eigenvalues --    0.33385   0.33599   0.34022   0.34244   0.34788
  Beta virt. eigenvalues --    0.35103   0.35408   0.36154   0.36395   0.37123
  Beta virt. eigenvalues --    0.37299   0.37520   0.37931   0.38539   0.39280
  Beta virt. eigenvalues --    0.39409   0.39699   0.40059   0.40900   0.41550
  Beta virt. eigenvalues --    0.42009   0.42321   0.42961   0.43313   0.43943
  Beta virt. eigenvalues --    0.44414   0.45466   0.45590   0.46709   0.47116
  Beta virt. eigenvalues --    0.47516   0.48487   0.48764   0.49017   0.50498
  Beta virt. eigenvalues --    0.50916   0.51012   0.52648   0.52999   0.53577
  Beta virt. eigenvalues --    0.53877   0.54119   0.54582   0.56219   0.56783
  Beta virt. eigenvalues --    0.56855   0.57885   0.59212   0.59660   0.60721
  Beta virt. eigenvalues --    0.61355   0.61886   0.62200   0.62422   0.63026
  Beta virt. eigenvalues --    0.63901   0.64180   0.64406   0.65541   0.67648
  Beta virt. eigenvalues --    0.68655   0.69666   0.70527   0.70994   0.71139
  Beta virt. eigenvalues --    0.71787   0.72065   0.72638   0.73160   0.74310
  Beta virt. eigenvalues --    0.74767   0.75093   0.75394   0.75891   0.76327
  Beta virt. eigenvalues --    0.76602   0.76896   0.78089   0.78514   0.79254
  Beta virt. eigenvalues --    0.79948   0.80180   0.80513   0.81024   0.81475
  Beta virt. eigenvalues --    0.81796   0.82016   0.83121   0.83653   0.83926
  Beta virt. eigenvalues --    0.84349   0.85815   0.86162   0.87014   0.87869
  Beta virt. eigenvalues --    0.88598   0.89665   0.91487   0.92338   0.94735
  Beta virt. eigenvalues --    0.95404   0.95822   0.97083   0.99035   0.99928
  Beta virt. eigenvalues --    1.01418   1.02143   1.03207   1.06080   1.06557
  Beta virt. eigenvalues --    1.08085   1.08679   1.10316   1.10822   1.11629
  Beta virt. eigenvalues --    1.13474   1.14990   1.15616   1.16476   1.17794
  Beta virt. eigenvalues --    1.18440   1.19353   1.20009   1.21151   1.22065
  Beta virt. eigenvalues --    1.25139   1.25416   1.26165   1.27149   1.27996
  Beta virt. eigenvalues --    1.28500   1.30564   1.31605   1.32134   1.32551
  Beta virt. eigenvalues --    1.33678   1.34424   1.36060   1.36676   1.39099
  Beta virt. eigenvalues --    1.40776   1.43209   1.43514   1.45952   1.47181
  Beta virt. eigenvalues --    1.48669   1.52777   1.53644   1.54813   1.55443
  Beta virt. eigenvalues --    1.55848   1.55968   1.57414   1.57639   1.58697
  Beta virt. eigenvalues --    1.59092   1.59382   1.59761   1.61922   1.62058
  Beta virt. eigenvalues --    1.62932   1.63104   1.65320   1.65559   1.66610
  Beta virt. eigenvalues --    1.67083   1.67888   1.68846   1.68886   1.69216
  Beta virt. eigenvalues --    1.71275   1.72168   1.72500   1.72683   1.73587
  Beta virt. eigenvalues --    1.74974   1.76188   1.76449   1.76554   1.76692
  Beta virt. eigenvalues --    1.78195   1.79620   1.80189   1.80526   1.81801
  Beta virt. eigenvalues --    1.82254   1.84744   1.84991   1.86641   1.86837
  Beta virt. eigenvalues --    1.88330   1.88962   1.90020   1.90136   1.90408
  Beta virt. eigenvalues --    1.92348   1.93123   1.93258   1.93997   1.95647
  Beta virt. eigenvalues --    1.96700   1.96861   1.99678   2.00721   2.01534
  Beta virt. eigenvalues --    2.02507   2.03543   2.03804   2.06283   2.06820
  Beta virt. eigenvalues --    2.08601   2.09420   2.10697   2.12280   2.12515
  Beta virt. eigenvalues --    2.13140   2.15608   2.16153   2.17577   2.18691
  Beta virt. eigenvalues --    2.20826   2.21480   2.22364   2.23241   2.24735
  Beta virt. eigenvalues --    2.26152   2.28213   2.28474   2.29287   2.29537
  Beta virt. eigenvalues --    2.33645   2.33717   2.33937   2.35231   2.36163
  Beta virt. eigenvalues --    2.38955   2.41296   2.44301   2.45194   2.47873
  Beta virt. eigenvalues --    2.48695   2.49641   2.52383   2.52906   2.53089
  Beta virt. eigenvalues --    2.56641   2.58431   2.59819   2.60635   2.60894
  Beta virt. eigenvalues --    2.62807   2.63475   2.64032   2.64495   2.64818
  Beta virt. eigenvalues --    2.65387   2.65427   2.66469   2.67233   2.67910
  Beta virt. eigenvalues --    2.70520   2.70701   2.71795   2.72654   2.73225
  Beta virt. eigenvalues --    2.75147   2.75727   2.76570   2.76631   2.78130
  Beta virt. eigenvalues --    2.78940   2.80734   2.80996   2.82017   2.82851
  Beta virt. eigenvalues --    2.85450   2.85739   2.86822   2.87606   2.88765
  Beta virt. eigenvalues --    2.89561   2.90713   2.91726   2.95829   2.96025
  Beta virt. eigenvalues --    2.97115   2.97513   2.97823   2.99558   3.00603
  Beta virt. eigenvalues --    3.01835   3.05713   3.06415   3.08150   3.08794
  Beta virt. eigenvalues --    3.10098   3.11015   3.12596   3.13017   3.14376
  Beta virt. eigenvalues --    3.16251   3.16611   3.17853   3.19087   3.22835
  Beta virt. eigenvalues --    3.26242   3.26770   3.30230   3.31902   3.33042
  Beta virt. eigenvalues --    3.33771   3.35857   3.37036   3.39519   3.40275
  Beta virt. eigenvalues --    3.42238   3.43930   3.46504   3.48243   3.59930
  Beta virt. eigenvalues --    3.59980   3.70925   3.72488   3.73412   3.75866
  Beta virt. eigenvalues --    3.80321   3.84228   3.94747   3.94837   3.94942
  Beta virt. eigenvalues --    3.95275   3.98236   3.98565   3.98851   3.99442
  Beta virt. eigenvalues --    3.99964   4.02224   4.02618   4.03266   4.04645
  Beta virt. eigenvalues --    4.06382   4.09110   4.09547   4.11328   4.17721
  Beta virt. eigenvalues --    4.18243   4.24242   4.24756   4.25240   4.28215
  Beta virt. eigenvalues --    4.38156   4.40251   4.41642   4.47518   4.47757
  Beta virt. eigenvalues --    4.52187   4.53505   4.89789   4.90593   4.98538
  Beta virt. eigenvalues --    4.99044   5.17689   5.18728   5.26434   5.26626
  Beta virt. eigenvalues --    5.46405   5.46662   5.60415   5.61440   5.84818
  Beta virt. eigenvalues --    5.85063   6.12222   6.12602   7.63537   7.65893
  Beta virt. eigenvalues --    7.69661   7.75545   7.90414  10.07879  10.17517
  Beta virt. eigenvalues --   10.19358  10.32806  24.20067  24.20837  24.24030
  Beta virt. eigenvalues --   24.24864  24.27898  24.28312  24.41866  24.42103
  Beta virt. eigenvalues --   24.42821  24.43600  26.31595  26.57863  26.77147
  Beta virt. eigenvalues --   33.03735  36.10392  36.11706  43.75383  43.76538
  Beta virt. eigenvalues --   43.87182  50.48839  50.49893  50.60495  50.61520
  Beta virt. eigenvalues --  185.54787 217.12612 982.33165
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   17.445925  -4.419443  -0.537374  -0.059528   0.031292  -0.043149
     2  C   -4.419443   8.399983  -0.042903   0.032329  -0.081489   0.066085
     3  C   -0.537374  -0.042903   6.106691   0.384643   0.414564   0.382446
     4  H   -0.059528   0.032329   0.384643   0.551777  -0.016303  -0.046272
     5  H    0.031292  -0.081489   0.414564  -0.016303   0.537920  -0.040666
     6  H   -0.043149   0.066085   0.382446  -0.046272  -0.040666   0.540195
     7  C    0.616827  -0.542232  -0.406627  -0.011752  -0.004255  -0.014375
     8  H   -0.082036  -0.066452   0.036514  -0.003316   0.005312  -0.003722
     9  H    0.059321   0.075996  -0.028020  -0.000693   0.002230   0.004440
    10  H   -0.068210  -0.040253   0.015502  -0.000933  -0.003216   0.006865
    11  C   -4.861895   1.061173   0.498353   0.028738   0.005207  -0.030046
    12  O   -0.050753   0.067151   0.000367   0.000614   0.000164   0.001430
    13  N   -1.942632   0.589428   0.193448  -0.006241  -0.001546   0.008536
    14  H   -0.077172   0.025525   0.003627  -0.001420  -0.000384   0.000645
    15  H    0.037692   0.036590  -0.045873   0.000875   0.001106  -0.000738
    16  Cu   0.300594  -0.067710  -0.113112   0.004457  -0.004446  -0.000592
    17  H   -0.000719  -0.000370  -0.000003   0.000000   0.000001   0.000003
    18  H   -0.000224   0.000003   0.000008   0.000001   0.000000   0.000000
    19  H    0.000230   0.000007  -0.000004   0.000000   0.000000   0.000000
    20  C    0.000445   0.000655  -0.000048   0.000007  -0.000001  -0.000004
    21  C   -0.017214   0.003246   0.000709  -0.000020   0.000010   0.000017
    22  H   -0.000986  -0.000170   0.000007   0.000000   0.000001   0.000000
    23  C   -0.009653   0.001663   0.000227  -0.000016   0.000003   0.000023
    24  H    0.005415  -0.000493  -0.000310  -0.000003  -0.000010  -0.000006
    25  O   -0.002980   0.000390   0.000013   0.000000   0.000000   0.000003
    26  C    0.028330  -0.022624  -0.000477   0.000003   0.000055   0.000104
    27  H    0.000109   0.000004  -0.000001   0.000000   0.000000   0.000000
    28  N    0.052462   0.010712  -0.005212   0.000013  -0.000033  -0.000377
    29  C    0.089497   0.015929  -0.005678   0.000286  -0.000089  -0.000343
    30  O   -0.015672   0.004671  -0.000808  -0.000001  -0.000011   0.000039
    31  H   -0.000904   0.000174  -0.000039   0.000002  -0.000001  -0.000003
    32  H   -0.000719   0.000160   0.000007   0.000000   0.000000   0.000000
    33  Cl  -0.044267   0.030689   0.005061  -0.000301   0.000269   0.000127
    34  H   -0.064347   0.558369  -0.060098  -0.008781  -0.016385   0.012134
    35  H    0.825257  -0.183587  -0.099881  -0.000654   0.002965  -0.002603
    36  O   -0.071412   0.005045   0.064188  -0.001344   0.003231  -0.014593
    37  H   -0.099152   0.018662  -0.010621   0.001085  -0.000402  -0.001876
    38  H    0.003016  -0.001078  -0.000353  -0.000030   0.000016   0.000000
    39  H    0.042557  -0.012831  -0.000048  -0.000151   0.000036   0.000038
    40  H   -0.014203   0.003720   0.001488   0.000027   0.000013  -0.000001
               7          8          9         10         11         12
     1  C    0.616827  -0.082036   0.059321  -0.068210  -4.861895  -0.050753
     2  C   -0.542232  -0.066452   0.075996  -0.040253   1.061173   0.067151
     3  C   -0.406627   0.036514  -0.028020   0.015502   0.498353   0.000367
     4  H   -0.011752  -0.003316  -0.000693  -0.000933   0.028738   0.000614
     5  H   -0.004255   0.005312   0.002230  -0.003216   0.005207   0.000164
     6  H   -0.014375  -0.003722   0.004440   0.006865  -0.030046   0.001430
     7  C    6.376346   0.305788   0.351308   0.402900  -0.509141  -0.020352
     8  H    0.305788   0.670580  -0.063679  -0.024366   0.114841   0.001476
     9  H    0.351308  -0.063679   0.535692  -0.025463  -0.086333   0.002744
    10  H    0.402900  -0.024366  -0.025463   0.503296   0.028616   0.000072
    11  C   -0.509141   0.114841  -0.086333   0.028616   8.974001   0.318557
    12  O   -0.020352   0.001476   0.002744   0.000072   0.318557   7.869342
    13  N   -0.014941   0.033413  -0.040616   0.024974   0.693380  -0.057645
    14  H    0.010562   0.001224  -0.000941   0.000531  -0.037640   0.001653
    15  H    0.008999  -0.014169   0.006989  -0.004636  -0.038856  -0.009680
    16  Cu   0.096074   0.016276   0.011915  -0.007044  -0.751143   0.295326
    17  H   -0.000204   0.000282  -0.000011  -0.000008   0.002204   0.000015
    18  H   -0.000016   0.000003  -0.000001   0.000000   0.000320   0.000004
    19  H    0.000017  -0.000013   0.000001   0.000000  -0.000300   0.000048
    20  C    0.000217  -0.000370   0.000012   0.000007  -0.005786  -0.000744
    21  C    0.001040  -0.000529  -0.000182   0.000159   0.021232   0.005803
    22  H   -0.000219   0.000271  -0.000014  -0.000010   0.002723  -0.000263
    23  C   -0.000991   0.001960  -0.000252   0.000002   0.007010   0.002128
    24  H    0.001797  -0.002637   0.000255   0.000010  -0.012307  -0.000019
    25  O   -0.000041   0.000028  -0.000016   0.000002   0.000983   0.000012
    26  C   -0.008310   0.005636  -0.000726  -0.000910   0.063624  -0.026882
    27  H    0.000005  -0.000010   0.000000   0.000000  -0.000126  -0.000012
    28  N    0.012585  -0.007339   0.001076   0.000192  -0.106945  -0.000464
    29  C    0.007164  -0.014599   0.003074   0.000180  -0.187108  -0.025634
    30  O    0.002005   0.000194  -0.000211   0.000046  -0.033099  -0.009549
    31  H   -0.000056  -0.000108   0.000040   0.000002  -0.000215  -0.000204
    32  H    0.000003   0.000010  -0.000011   0.000005   0.000069   0.000066
    33  Cl  -0.026985   0.024793  -0.003155   0.001961   0.155351  -0.030576
    34  H   -0.068640  -0.022940   0.014837  -0.001505  -0.072847   0.000417
    35  H    0.057363   0.002435  -0.000362  -0.006046  -0.221255  -0.019684
    36  O   -0.055187  -0.003975   0.007506   0.000420   0.399662  -0.108638
    37  H   -0.000258   0.002359  -0.002302   0.000451   0.083638  -0.008802
    38  H   -0.000216   0.000360   0.000054  -0.000059   0.003144  -0.000807
    39  H   -0.001998   0.002325   0.000294  -0.000336   0.001368   0.000098
    40  H   -0.000467   0.000511  -0.000224   0.000159   0.008965   0.001961
              13         14         15         16         17         18
     1  C   -1.942632  -0.077172   0.037692   0.300594  -0.000719  -0.000224
     2  C    0.589428   0.025525   0.036590  -0.067710  -0.000370   0.000003
     3  C    0.193448   0.003627  -0.045873  -0.113112  -0.000003   0.000008
     4  H   -0.006241  -0.001420   0.000875   0.004457   0.000000   0.000001
     5  H   -0.001546  -0.000384   0.001106  -0.004446   0.000001   0.000000
     6  H    0.008536   0.000645  -0.000738  -0.000592   0.000003   0.000000
     7  C   -0.014941   0.010562   0.008999   0.096074  -0.000204  -0.000016
     8  H    0.033413   0.001224  -0.014169   0.016276   0.000282   0.000003
     9  H   -0.040616  -0.000941   0.006989   0.011915  -0.000011  -0.000001
    10  H    0.024974   0.000531  -0.004636  -0.007044  -0.000008   0.000000
    11  C    0.693380  -0.037640  -0.038856  -0.751143   0.002204   0.000320
    12  O   -0.057645   0.001653  -0.009680   0.295326   0.000015   0.000004
    13  N    7.117879   0.386583   0.311696  -0.241512   0.000929  -0.000014
    14  H    0.386583   0.362151  -0.028309   0.002061  -0.000474   0.000090
    15  H    0.311696  -0.028309   0.407419  -0.022242   0.000917  -0.000162
    16  Cu  -0.241512   0.002061  -0.022242  30.894503   0.021544   0.005024
    17  H    0.000929  -0.000474   0.000917   0.021544   0.526949  -0.008301
    18  H   -0.000014   0.000090  -0.000162   0.005024  -0.008301   0.552445
    19  H   -0.000303  -0.000065   0.000035  -0.000210   0.010982  -0.045943
    20  C   -0.003737   0.000768   0.000253  -0.113034  -0.066078   0.385748
    21  C    0.023561  -0.001998  -0.011816  -0.067360   0.554592   0.023672
    22  H    0.000551  -0.000079   0.000425   0.009775   0.014399  -0.000778
    23  C    0.008650   0.000274  -0.004108   0.144605  -0.061981  -0.008655
    24  H   -0.005153  -0.000126   0.001409   0.007825  -0.023709  -0.003260
    25  O    0.001141   0.000294   0.000035  -0.049341   0.002320  -0.001927
    26  C   -0.027120  -0.000926   0.048034   0.312985  -0.049588  -0.050498
    27  H   -0.000023   0.000017   0.000034  -0.004727  -0.015165  -0.016281
    28  N   -0.043971   0.009413  -0.005670  -0.338393  -0.046140  -0.006407
    29  C   -0.066814   0.005101   0.010421  -0.846444  -0.078881   0.023675
    30  O   -0.000546   0.001742  -0.000318   0.291054  -0.000067   0.000891
    31  H    0.000071   0.000026   0.000266   0.005294  -0.001335   0.001080
    32  H    0.000238   0.000117  -0.000354  -0.006109  -0.001551  -0.000756
    33  Cl   0.074032   0.001428   0.045174  -0.860104   0.000094  -0.000551
    34  H   -0.040039   0.000203   0.000837   0.024057  -0.000022  -0.000002
    35  H   -0.134224  -0.009222   0.013412   0.012683   0.000054  -0.000053
    36  O    0.007964  -0.000502  -0.002425  -0.051594  -0.000009   0.000001
    37  H    0.000169  -0.001071   0.000607   0.003889   0.000007   0.000001
    38  H    0.000868  -0.000656   0.004160   0.009528  -0.006806  -0.000734
    39  H   -0.010741  -0.001858   0.001771  -0.022839   0.000768   0.000378
    40  H    0.013817  -0.003277  -0.008166   0.039439  -0.000949  -0.001318
              19         20         21         22         23         24
     1  C    0.000230   0.000445  -0.017214  -0.000986  -0.009653   0.005415
     2  C    0.000007   0.000655   0.003246  -0.000170   0.001663  -0.000493
     3  C   -0.000004  -0.000048   0.000709   0.000007   0.000227  -0.000310
     4  H    0.000000   0.000007  -0.000020   0.000000  -0.000016  -0.000003
     5  H    0.000000  -0.000001   0.000010   0.000001   0.000003  -0.000010
     6  H    0.000000  -0.000004   0.000017   0.000000   0.000023  -0.000006
     7  C    0.000017   0.000217   0.001040  -0.000219  -0.000991   0.001797
     8  H   -0.000013  -0.000370  -0.000529   0.000271   0.001960  -0.002637
     9  H    0.000001   0.000012  -0.000182  -0.000014  -0.000252   0.000255
    10  H    0.000000   0.000007   0.000159  -0.000010   0.000002   0.000010
    11  C   -0.000300  -0.005786   0.021232   0.002723   0.007010  -0.012307
    12  O    0.000048  -0.000744   0.005803  -0.000263   0.002128  -0.000019
    13  N   -0.000303  -0.003737   0.023561   0.000551   0.008650  -0.005153
    14  H   -0.000065   0.000768  -0.001998  -0.000079   0.000274  -0.000126
    15  H    0.000035   0.000253  -0.011816   0.000425  -0.004108   0.001409
    16  Cu  -0.000210  -0.113034  -0.067360   0.009775   0.144605   0.007825
    17  H    0.010982  -0.066078   0.554592   0.014399  -0.061981  -0.023709
    18  H   -0.045943   0.385748   0.023672  -0.000778  -0.008655  -0.003260
    19  H    0.538721   0.385639   0.070693   0.004249  -0.014150  -0.002905
    20  C    0.385639   6.088277  -0.087065  -0.024156  -0.377464   0.037106
    21  C    0.070693  -0.087065   8.219033   0.064128  -0.390714  -0.072944
    22  H    0.004249  -0.024156   0.064128   0.531288   0.361846  -0.063450
    23  C   -0.014150  -0.377464  -0.390714   0.361846   6.258332   0.318133
    24  H   -0.002905   0.037106  -0.072944  -0.063450   0.318133   0.670131
    25  O   -0.012738   0.064876   0.005192   0.006973  -0.054576  -0.002706
    26  C   -0.051936  -0.433948  -4.101102   0.072846   0.364773  -0.077161
    27  H   -0.039511   0.413049  -0.086693   0.002417  -0.003289   0.004794
    28  N    0.008282   0.179565   0.510721  -0.039276   0.000802   0.026850
    29  C   -0.029492   0.432112   0.857330  -0.096016  -0.366859   0.107056
    30  O    0.001142  -0.000590   0.055091   0.003797  -0.020603   0.001085
    31  H   -0.002056  -0.011612   0.016098  -0.003106   0.002850   0.002263
    32  H    0.007171   0.016088  -0.044938  -0.024713   0.402438  -0.022712
    33  Cl   0.000426   0.006538   0.033360  -0.003390  -0.039344   0.026774
    34  H    0.000006   0.000011  -0.000168  -0.000023  -0.000131   0.000335
    35  H    0.000018  -0.000228  -0.000002   0.000010  -0.000282   0.000352
    36  O    0.000003   0.000011   0.000312  -0.000015  -0.000030   0.000025
    37  H   -0.000001  -0.000041   0.000147   0.000036  -0.000068  -0.000086
    38  H   -0.004040  -0.101789  -0.153801   0.000731   0.041667   0.000170
    39  H   -0.000731  -0.044828   0.034565   0.004637   0.009697  -0.008098
    40  H    0.001251   0.008769   0.051608  -0.001393   0.008591   0.003103
              25         26         27         28         29         30
     1  C   -0.002980   0.028330   0.000109   0.052462   0.089497  -0.015672
     2  C    0.000390  -0.022624   0.000004   0.010712   0.015929   0.004671
     3  C    0.000013  -0.000477  -0.000001  -0.005212  -0.005678  -0.000808
     4  H    0.000000   0.000003   0.000000   0.000013   0.000286  -0.000001
     5  H    0.000000   0.000055   0.000000  -0.000033  -0.000089  -0.000011
     6  H    0.000003   0.000104   0.000000  -0.000377  -0.000343   0.000039
     7  C   -0.000041  -0.008310   0.000005   0.012585   0.007164   0.002005
     8  H    0.000028   0.005636  -0.000010  -0.007339  -0.014599   0.000194
     9  H   -0.000016  -0.000726   0.000000   0.001076   0.003074  -0.000211
    10  H    0.000002  -0.000910   0.000000   0.000192   0.000180   0.000046
    11  C    0.000983   0.063624  -0.000126  -0.106945  -0.187108  -0.033099
    12  O    0.000012  -0.026882  -0.000012  -0.000464  -0.025634  -0.009549
    13  N    0.001141  -0.027120  -0.000023  -0.043971  -0.066814  -0.000546
    14  H    0.000294  -0.000926   0.000017   0.009413   0.005101   0.001742
    15  H    0.000035   0.048034   0.000034  -0.005670   0.010421  -0.000318
    16  Cu  -0.049341   0.312985  -0.004727  -0.338393  -0.846444   0.291054
    17  H    0.002320  -0.049588  -0.015165  -0.046140  -0.078881  -0.000067
    18  H   -0.001927  -0.050498  -0.016281  -0.006407   0.023675   0.000891
    19  H   -0.012738  -0.051936  -0.039511   0.008282  -0.029492   0.001142
    20  C    0.064876  -0.433948   0.413049   0.179565   0.432112  -0.000590
    21  C    0.005192  -4.101102  -0.086693   0.510721   0.857330   0.055091
    22  H    0.006973   0.072846   0.002417  -0.039276  -0.096016   0.003797
    23  C   -0.054576   0.364773  -0.003289   0.000802  -0.366859  -0.020603
    24  H   -0.002706  -0.077161   0.004794   0.026850   0.107056   0.001085
    25  O    7.740244  -0.087314   0.003000   0.007049   0.411863  -0.110137
    26  C   -0.087314  16.981913   0.040018  -1.868830  -4.417261  -0.014426
    27  H    0.003000   0.040018   0.536620  -0.002616   0.002382   0.000168
    28  N    0.007049  -1.868830  -0.002616   7.121695   0.699998  -0.063620
    29  C    0.411863  -4.417261   0.002382   0.699998   8.577983   0.303582
    30  O   -0.110137  -0.014426   0.000168  -0.063620   0.303582   7.882998
    31  H    0.247364  -0.094758  -0.000454   0.000845   0.077035  -0.008861
    32  H    0.000249  -0.066749  -0.003143   0.024047   0.029114  -0.000130
    33  Cl   0.003641  -0.065146   0.000280   0.106594   0.205510  -0.028173
    34  H   -0.000007  -0.001279   0.000001   0.001223   0.001606   0.000057
    35  H   -0.000369   0.000571   0.000017   0.004086   0.003894  -0.000405
    36  O   -0.000016  -0.002726   0.000000   0.001068   0.000821   0.000016
    37  H   -0.000086  -0.000659  -0.000001  -0.000106  -0.000309  -0.000199
    38  H   -0.008909   0.773707   0.003131  -0.127434  -0.183068  -0.019048
    39  H   -0.002953   0.016756   0.001319   0.339700  -0.027452  -0.006348
    40  H   -0.000512  -0.148223  -0.000602   0.395025  -0.026688   0.001563
              31         32         33         34         35         36
     1  C   -0.000904  -0.000719  -0.044267  -0.064347   0.825257  -0.071412
     2  C    0.000174   0.000160   0.030689   0.558369  -0.183587   0.005045
     3  C   -0.000039   0.000007   0.005061  -0.060098  -0.099881   0.064188
     4  H    0.000002   0.000000  -0.000301  -0.008781  -0.000654  -0.001344
     5  H   -0.000001   0.000000   0.000269  -0.016385   0.002965   0.003231
     6  H   -0.000003   0.000000   0.000127   0.012134  -0.002603  -0.014593
     7  C   -0.000056   0.000003  -0.026985  -0.068640   0.057363  -0.055187
     8  H   -0.000108   0.000010   0.024793  -0.022940   0.002435  -0.003975
     9  H    0.000040  -0.000011  -0.003155   0.014837  -0.000362   0.007506
    10  H    0.000002   0.000005   0.001961  -0.001505  -0.006046   0.000420
    11  C   -0.000215   0.000069   0.155351  -0.072847  -0.221255   0.399662
    12  O   -0.000204   0.000066  -0.030576   0.000417  -0.019684  -0.108638
    13  N    0.000071   0.000238   0.074032  -0.040039  -0.134224   0.007964
    14  H    0.000026   0.000117   0.001428   0.000203  -0.009222  -0.000502
    15  H    0.000266  -0.000354   0.045174   0.000837   0.013412  -0.002425
    16  Cu   0.005294  -0.006109  -0.860104   0.024057   0.012683  -0.051594
    17  H   -0.001335  -0.001551   0.000094  -0.000022   0.000054  -0.000009
    18  H    0.001080  -0.000756  -0.000551  -0.000002  -0.000053   0.000001
    19  H   -0.002056   0.007171   0.000426   0.000006   0.000018   0.000003
    20  C   -0.011612   0.016088   0.006538   0.000011  -0.000228   0.000011
    21  C    0.016098  -0.044938   0.033360  -0.000168  -0.000002   0.000312
    22  H   -0.003106  -0.024713  -0.003390  -0.000023   0.000010  -0.000015
    23  C    0.002850   0.402438  -0.039344  -0.000131  -0.000282  -0.000030
    24  H    0.002263  -0.022712   0.026774   0.000335   0.000352   0.000025
    25  O    0.247364   0.000249   0.003641  -0.000007  -0.000369  -0.000016
    26  C   -0.094758  -0.066749  -0.065146  -0.001279   0.000571  -0.002726
    27  H   -0.000454  -0.003143   0.000280   0.000001   0.000017   0.000000
    28  N    0.000845   0.024047   0.106594   0.001223   0.004086   0.001068
    29  C    0.077035   0.029114   0.205510   0.001606   0.003894   0.000821
    30  O   -0.008861  -0.000130  -0.028173   0.000057  -0.000405   0.000016
    31  H    0.393028   0.000504   0.000478   0.000001   0.000011  -0.000088
    32  H    0.000504   0.503963   0.001620  -0.000003  -0.000042   0.000002
    33  Cl   0.000478   0.001620  18.085923  -0.001738  -0.001901   0.004457
    34  H    0.000001  -0.000003  -0.001738   0.527013  -0.009405   0.001803
    35  H    0.000011  -0.000042  -0.001901  -0.009405   0.444899  -0.010102
    36  O   -0.000088   0.000002   0.004457   0.001803  -0.010102   7.736113
    37  H    0.000070   0.000001   0.000210  -0.001169   0.004652   0.247502
    38  H    0.004654  -0.006557   0.000482   0.000008   0.001230  -0.000375
    39  H    0.000735  -0.004542   0.040212   0.000270   0.003348   0.000045
    40  H   -0.000956   0.000912  -0.009207  -0.000143  -0.001386   0.000308
              37         38         39         40
     1  C   -0.099152   0.003016   0.042557  -0.014203
     2  C    0.018662  -0.001078  -0.012831   0.003720
     3  C   -0.010621  -0.000353  -0.000048   0.001488
     4  H    0.001085  -0.000030  -0.000151   0.000027
     5  H   -0.000402   0.000016   0.000036   0.000013
     6  H   -0.001876   0.000000   0.000038  -0.000001
     7  C   -0.000258  -0.000216  -0.001998  -0.000467
     8  H    0.002359   0.000360   0.002325   0.000511
     9  H   -0.002302   0.000054   0.000294  -0.000224
    10  H    0.000451  -0.000059  -0.000336   0.000159
    11  C    0.083638   0.003144   0.001368   0.008965
    12  O   -0.008802  -0.000807   0.000098   0.001961
    13  N    0.000169   0.000868  -0.010741   0.013817
    14  H   -0.001071  -0.000656  -0.001858  -0.003277
    15  H    0.000607   0.004160   0.001771  -0.008166
    16  Cu   0.003889   0.009528  -0.022839   0.039439
    17  H    0.000007  -0.006806   0.000768  -0.000949
    18  H    0.000001  -0.000734   0.000378  -0.001318
    19  H   -0.000001  -0.004040  -0.000731   0.001251
    20  C   -0.000041  -0.101789  -0.044828   0.008769
    21  C    0.000147  -0.153801   0.034565   0.051608
    22  H    0.000036   0.000731   0.004637  -0.001393
    23  C   -0.000068   0.041667   0.009697   0.008591
    24  H   -0.000086   0.000170  -0.008098   0.003103
    25  O   -0.000086  -0.008909  -0.002953  -0.000512
    26  C   -0.000659   0.773707   0.016756  -0.148223
    27  H   -0.000001   0.003131   0.001319  -0.000602
    28  N   -0.000106  -0.127434   0.339700   0.395025
    29  C   -0.000309  -0.183068  -0.027452  -0.026688
    30  O   -0.000199  -0.019048  -0.006348   0.001563
    31  H    0.000070   0.004654   0.000735  -0.000956
    32  H    0.000001  -0.006557  -0.004542   0.000912
    33  Cl   0.000210   0.000482   0.040212  -0.009207
    34  H   -0.001169   0.000008   0.000270  -0.000143
    35  H    0.004652   0.001230   0.003348  -0.001386
    36  O    0.247502  -0.000375   0.000045   0.000308
    37  H    0.393162   0.000045   0.000193   0.000017
    38  H    0.000045   0.446425   0.016912  -0.014909
    39  H    0.000193   0.016912   0.402531  -0.034471
    40  H    0.000017  -0.014909  -0.034471   0.371476
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.104497  -0.000955   0.018772  -0.000973  -0.000119   0.000502
     2  C   -0.000955   0.013575  -0.010237  -0.000612   0.000437   0.001086
     3  C    0.018772  -0.010237  -0.000548   0.000895  -0.000290  -0.001033
     4  H   -0.000973  -0.000612   0.000895  -0.000073  -0.000048   0.000041
     5  H   -0.000119   0.000437  -0.000290  -0.000048   0.000152   0.000055
     6  H    0.000502   0.001086  -0.001033   0.000041   0.000055  -0.000156
     7  C   -0.010014  -0.001204   0.005136  -0.000380  -0.000350   0.000048
     8  H    0.000529  -0.000641   0.000180   0.000008  -0.000052  -0.000007
     9  H   -0.002941   0.000933   0.000583  -0.000031   0.000004   0.000074
    10  H    0.001230  -0.000617  -0.000196  -0.000006  -0.000044  -0.000026
    11  C    0.117812  -0.006242  -0.012291   0.001405   0.000371  -0.000782
    12  O    0.005816  -0.005377   0.000721  -0.000031  -0.000020  -0.000051
    13  N    0.012949  -0.000320  -0.004888   0.000301  -0.000006  -0.000177
    14  H   -0.001975  -0.000197   0.000207  -0.000051  -0.000002   0.000028
    15  H   -0.003658   0.000595   0.000459  -0.000061  -0.000004   0.000022
    16  Cu  -0.037580   0.012122   0.002712  -0.000306   0.000035   0.000448
    17  H    0.000080  -0.000010   0.000000   0.000000   0.000000   0.000000
    18  H    0.000031   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000026   0.000001   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000365   0.000027   0.000001   0.000000   0.000000   0.000000
    21  C    0.000401  -0.000099   0.000021   0.000000   0.000000   0.000001
    22  H    0.000052  -0.000004  -0.000001   0.000000   0.000000   0.000000
    23  C    0.000378   0.000001  -0.000006   0.000001   0.000000   0.000000
    24  H   -0.000040   0.000002   0.000001   0.000000   0.000000   0.000000
    25  O   -0.000015   0.000010  -0.000001   0.000000   0.000000   0.000000
    26  C    0.006170   0.000467  -0.000330   0.000034   0.000002  -0.000029
    27  H    0.000003  -0.000001   0.000000   0.000000   0.000000   0.000000
    28  N   -0.002816  -0.000986   0.000402  -0.000039  -0.000003   0.000024
    29  C   -0.011919   0.000035   0.000275  -0.000041  -0.000001   0.000034
    30  O   -0.002586   0.000710  -0.000068   0.000003   0.000000   0.000008
    31  H   -0.000113   0.000002   0.000000   0.000000   0.000000   0.000000
    32  H   -0.000012   0.000003   0.000000   0.000000   0.000000   0.000000
    33  Cl   0.002765  -0.001069  -0.000210   0.000007   0.000007  -0.000023
    34  H   -0.004339   0.003747  -0.000448  -0.000019   0.000051   0.000003
    35  H   -0.001321   0.001093   0.000379  -0.000066   0.000026   0.000074
    36  O    0.000651  -0.002454   0.000270  -0.000030  -0.000027  -0.000042
    37  H    0.003479  -0.000427  -0.000005   0.000032   0.000007  -0.000016
    38  H    0.000084  -0.000008  -0.000007   0.000000   0.000000  -0.000001
    39  H    0.001307  -0.000167  -0.000005   0.000004   0.000000  -0.000002
    40  H    0.000433  -0.000009   0.000000   0.000004   0.000000  -0.000002
               7          8          9         10         11         12
     1  C   -0.010014   0.000529  -0.002941   0.001230   0.117812   0.005816
     2  C   -0.001204  -0.000641   0.000933  -0.000617  -0.006242  -0.005377
     3  C    0.005136   0.000180   0.000583  -0.000196  -0.012291   0.000721
     4  H   -0.000380   0.000008  -0.000031  -0.000006   0.001405  -0.000031
     5  H   -0.000350  -0.000052   0.000004  -0.000044   0.000371  -0.000020
     6  H    0.000048  -0.000007   0.000074  -0.000026  -0.000782  -0.000051
     7  C   -0.006220   0.000323  -0.000561  -0.000238   0.016480  -0.000327
     8  H    0.000323  -0.000162  -0.000024   0.000093  -0.000553   0.000145
     9  H   -0.000561  -0.000024  -0.000226   0.000079   0.002284   0.000059
    10  H   -0.000238   0.000093   0.000079  -0.000289   0.000186  -0.000057
    11  C    0.016480  -0.000553   0.002284   0.000186  -0.137874   0.008627
    12  O   -0.000327   0.000145   0.000059  -0.000057   0.008627   0.078691
    13  N    0.004964   0.000259   0.000637  -0.000283  -0.036409  -0.019153
    14  H   -0.000562   0.000032  -0.000005  -0.000033   0.003340  -0.000441
    15  H   -0.001501  -0.000164  -0.000060  -0.000073   0.006543  -0.000725
    16  Cu  -0.004062  -0.000599  -0.000807   0.000302   0.029845  -0.026280
    17  H    0.000000   0.000000   0.000000   0.000000  -0.000019   0.000017
    18  H    0.000001   0.000000   0.000000   0.000000  -0.000041   0.000002
    19  H    0.000000   0.000000   0.000000   0.000000   0.000031   0.000008
    20  C   -0.000006   0.000000  -0.000001   0.000000   0.000295  -0.000072
    21  C   -0.000005   0.000003  -0.000005   0.000002   0.000161   0.000645
    22  H    0.000000   0.000001   0.000001   0.000000  -0.000059  -0.000021
    23  C    0.000045   0.000002   0.000001   0.000002  -0.000848   0.000002
    24  H    0.000000  -0.000016   0.000000   0.000001   0.000069   0.000000
    25  O    0.000002  -0.000001   0.000000   0.000000  -0.000121  -0.000167
    26  C    0.000427  -0.000054   0.000057  -0.000004  -0.012803  -0.002505
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    28  N   -0.000925   0.000173  -0.000045  -0.000023   0.011496   0.003858
    29  C   -0.000883   0.000036  -0.000058  -0.000018   0.019177  -0.000949
    30  O   -0.000001  -0.000032  -0.000014   0.000003  -0.000964  -0.008976
    31  H   -0.000010   0.000001   0.000000   0.000000   0.000240  -0.000109
    32  H    0.000001   0.000000   0.000000   0.000000  -0.000009   0.000003
    33  Cl  -0.000223   0.000487   0.000130  -0.000102  -0.000096  -0.001010
    34  H   -0.000651  -0.000118  -0.000097   0.000108   0.001300  -0.000083
    35  H   -0.000068  -0.000041  -0.000082   0.000078   0.000242   0.000205
    36  O   -0.000195   0.000089  -0.000022  -0.000051   0.002383   0.000118
    37  H    0.000397  -0.000008   0.000042   0.000017  -0.004014   0.000646
    38  H   -0.000016  -0.000004   0.000002  -0.000001   0.000035  -0.000090
    39  H    0.000138  -0.000020   0.000003   0.000006  -0.001427   0.000305
    40  H    0.000093   0.000013   0.000000   0.000005  -0.000819   0.000231
              13         14         15         16         17         18
     1  C    0.012949  -0.001975  -0.003658  -0.037580   0.000080   0.000031
     2  C   -0.000320  -0.000197   0.000595   0.012122  -0.000010   0.000000
     3  C   -0.004888   0.000207   0.000459   0.002712   0.000000   0.000000
     4  H    0.000301  -0.000051  -0.000061  -0.000306   0.000000   0.000000
     5  H   -0.000006  -0.000002  -0.000004   0.000035   0.000000   0.000000
     6  H   -0.000177   0.000028   0.000022   0.000448   0.000000   0.000000
     7  C    0.004964  -0.000562  -0.001501  -0.004062   0.000000   0.000001
     8  H    0.000259   0.000032  -0.000164  -0.000599   0.000000   0.000000
     9  H    0.000637  -0.000005  -0.000060  -0.000807   0.000000   0.000000
    10  H   -0.000283  -0.000033  -0.000073   0.000302   0.000000   0.000000
    11  C   -0.036409   0.003340   0.006543   0.029845  -0.000019  -0.000041
    12  O   -0.019153  -0.000441  -0.000725  -0.026280   0.000017   0.000002
    13  N    0.112081   0.000784   0.002748   0.002672  -0.000054  -0.000031
    14  H    0.000784  -0.002560  -0.000096   0.000587   0.000000   0.000005
    15  H    0.002748  -0.000096  -0.003495  -0.003657  -0.000014   0.000004
    16  Cu   0.002672   0.000587  -0.003657   0.833735  -0.000705  -0.000326
    17  H   -0.000054   0.000000  -0.000014  -0.000705  -0.000059  -0.000059
    18  H   -0.000031   0.000005   0.000004  -0.000326  -0.000059  -0.000057
    19  H    0.000017  -0.000001  -0.000002   0.000433   0.000026   0.000032
    20  C    0.000387   0.000000  -0.000008   0.002741  -0.000449   0.000888
    21  C   -0.001141  -0.000112  -0.000104   0.012603   0.003559  -0.000611
    22  H   -0.000025   0.000002   0.000001  -0.000873  -0.000105  -0.000029
    23  C   -0.000670   0.000107   0.000116  -0.005132  -0.001071  -0.000300
    24  H    0.000160   0.000003  -0.000019  -0.000258  -0.000107   0.000017
    25  O    0.000017   0.000020   0.000014  -0.001637  -0.000051  -0.000017
    26  C   -0.000677   0.000940   0.001148  -0.044681  -0.004429  -0.000845
    27  H   -0.000004   0.000000   0.000000   0.000026   0.000046  -0.000051
    28  N   -0.007168  -0.001572  -0.001665   0.010946   0.001149   0.000323
    29  C    0.008539  -0.001171  -0.001290   0.036006   0.002266   0.001183
    30  O    0.004123   0.000264   0.000287  -0.026215  -0.000138  -0.000019
    31  H    0.000087  -0.000007  -0.000009  -0.000128   0.000011   0.000028
    32  H   -0.000012   0.000003   0.000005   0.000315   0.000056   0.000006
    33  Cl  -0.003011  -0.000150   0.000623   0.017434   0.000087   0.000009
    34  H    0.001112   0.000053  -0.000061  -0.000490  -0.000003   0.000000
    35  H    0.000445   0.000024   0.000020  -0.001579   0.000002   0.000000
    36  O   -0.001236  -0.000101  -0.000128  -0.001504   0.000000   0.000000
    37  H   -0.000455   0.000022   0.000067  -0.000166   0.000001   0.000000
    38  H    0.000041  -0.000004  -0.000012  -0.001879  -0.000031  -0.000084
    39  H   -0.001662   0.000166   0.000251  -0.004118  -0.000055  -0.000055
    40  H   -0.000972   0.000162   0.000142   0.000096  -0.000068  -0.000033
              19         20         21         22         23         24
     1  C   -0.000026  -0.000365   0.000401   0.000052   0.000378  -0.000040
     2  C    0.000001   0.000027  -0.000099  -0.000004   0.000001   0.000002
     3  C    0.000000   0.000001   0.000021  -0.000001  -0.000006   0.000001
     4  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
     7  C    0.000000  -0.000006  -0.000005   0.000000   0.000045   0.000000
     8  H    0.000000   0.000000   0.000003   0.000001   0.000002  -0.000016
     9  H    0.000000  -0.000001  -0.000005   0.000001   0.000001   0.000000
    10  H    0.000000   0.000000   0.000002   0.000000   0.000002   0.000001
    11  C    0.000031   0.000295   0.000161  -0.000059  -0.000848   0.000069
    12  O    0.000008  -0.000072   0.000645  -0.000021   0.000002   0.000000
    13  N    0.000017   0.000387  -0.001141  -0.000025  -0.000670   0.000160
    14  H   -0.000001   0.000000  -0.000112   0.000002   0.000107   0.000003
    15  H   -0.000002  -0.000008  -0.000104   0.000001   0.000116  -0.000019
    16  Cu   0.000433   0.002741   0.012603  -0.000873  -0.005132  -0.000258
    17  H    0.000026  -0.000449   0.003559  -0.000105  -0.001071  -0.000107
    18  H    0.000032   0.000888  -0.000611  -0.000029  -0.000300   0.000017
    19  H   -0.000152  -0.001041   0.001163   0.000062  -0.000034  -0.000019
    20  C   -0.001041   0.000414  -0.009390   0.000615   0.004809  -0.000017
    21  C    0.001163  -0.009390   0.011981   0.000630  -0.000486  -0.000306
    22  H    0.000062   0.000615   0.000630  -0.000207  -0.000546  -0.000007
    23  C   -0.000034   0.004809  -0.000486  -0.000546  -0.005679   0.000380
    24  H   -0.000019  -0.000017  -0.000306  -0.000007   0.000380  -0.000092
    25  O   -0.000058   0.000365  -0.002526   0.000002  -0.000117   0.000069
    26  C    0.000210   0.016300   0.000390  -0.002475  -0.010417   0.000284
    27  H    0.000065  -0.000321   0.000484  -0.000008  -0.000358  -0.000035
    28  N   -0.000179  -0.004498  -0.002483   0.000582   0.006292   0.000264
    29  C   -0.000427  -0.011432  -0.005653   0.002083   0.015216  -0.000820
    30  O   -0.000052   0.000725  -0.004631   0.000088  -0.000258   0.000072
    31  H   -0.000006  -0.000003  -0.000403   0.000045   0.000363  -0.000014
    32  H   -0.000038  -0.000185  -0.000586   0.000078  -0.000072   0.000088
    33  Cl  -0.000030  -0.000193  -0.001732   0.000155   0.000089   0.000360
    34  H    0.000000   0.000001  -0.000002   0.000000  -0.000003  -0.000001
    35  H   -0.000001  -0.000009   0.000009   0.000002  -0.000017  -0.000003
    36  O    0.000000  -0.000001   0.000008   0.000000   0.000002  -0.000001
    37  H    0.000000   0.000000   0.000003   0.000000  -0.000009   0.000001
    38  H    0.000075   0.000362   0.000658  -0.000071  -0.000205  -0.000057
    39  H    0.000028   0.000409   0.000638  -0.000056  -0.001408  -0.000115
    40  H    0.000009   0.000193   0.000068  -0.000007  -0.000419   0.000053
              25         26         27         28         29         30
     1  C   -0.000015   0.006170   0.000003  -0.002816  -0.011919  -0.002586
     2  C    0.000010   0.000467  -0.000001  -0.000986   0.000035   0.000710
     3  C   -0.000001  -0.000330   0.000000   0.000402   0.000275  -0.000068
     4  H    0.000000   0.000034   0.000000  -0.000039  -0.000041   0.000003
     5  H    0.000000   0.000002   0.000000  -0.000003  -0.000001   0.000000
     6  H    0.000000  -0.000029   0.000000   0.000024   0.000034   0.000008
     7  C    0.000002   0.000427   0.000000  -0.000925  -0.000883  -0.000001
     8  H   -0.000001  -0.000054   0.000000   0.000173   0.000036  -0.000032
     9  H    0.000000   0.000057   0.000000  -0.000045  -0.000058  -0.000014
    10  H    0.000000  -0.000004   0.000000  -0.000023  -0.000018   0.000003
    11  C   -0.000121  -0.012803  -0.000001   0.011496   0.019177  -0.000964
    12  O   -0.000167  -0.002505   0.000000   0.003858  -0.000949  -0.008976
    13  N    0.000017  -0.000677  -0.000004  -0.007168   0.008539   0.004123
    14  H    0.000020   0.000940   0.000000  -0.001572  -0.001171   0.000264
    15  H    0.000014   0.001148   0.000000  -0.001665  -0.001290   0.000287
    16  Cu  -0.001637  -0.044681   0.000026   0.010946   0.036006  -0.026215
    17  H   -0.000051  -0.004429   0.000046   0.001149   0.002266  -0.000138
    18  H   -0.000017  -0.000845  -0.000051   0.000323   0.001183  -0.000019
    19  H   -0.000058   0.000210   0.000065  -0.000179  -0.000427  -0.000052
    20  C    0.000365   0.016300  -0.000321  -0.004498  -0.011432   0.000725
    21  C   -0.002526   0.000390   0.000484  -0.002483  -0.005653  -0.004631
    22  H    0.000002  -0.002475  -0.000008   0.000582   0.002083   0.000088
    23  C   -0.000117  -0.010417  -0.000358   0.006292   0.015216  -0.000258
    24  H    0.000069   0.000284  -0.000035   0.000264  -0.000820   0.000072
    25  O    0.002388   0.000926  -0.000027  -0.001065   0.001768   0.000166
    26  C    0.000926  -0.096169  -0.000175   0.017986   0.108621   0.004803
    27  H   -0.000027  -0.000175   0.000189   0.000001   0.000399  -0.000018
    28  N   -0.001065   0.017986   0.000001   0.107497  -0.040013  -0.017099
    29  C    0.001768   0.108621   0.000399  -0.040013  -0.126094   0.007799
    30  O    0.000166   0.004803  -0.000018  -0.017099   0.007799   0.073669
    31  H    0.000726   0.003372   0.000006  -0.000508  -0.003821   0.000607
    32  H   -0.000042   0.001109  -0.000037  -0.000253   0.000023  -0.000043
    33  Cl  -0.000005   0.005912   0.000006  -0.006421  -0.001879   0.000630
    34  H    0.000000   0.000001   0.000000   0.000036   0.000051   0.000014
    35  H   -0.000006  -0.000049   0.000000   0.000105   0.000143  -0.000100
    36  O   -0.000001   0.000002   0.000000  -0.000007  -0.000123  -0.000147
    37  H   -0.000005  -0.000112   0.000000   0.000096   0.000220  -0.000108
    38  H    0.000028  -0.001021   0.000014   0.000567   0.000850   0.000076
    39  H   -0.000130  -0.004157  -0.000006   0.003632   0.006418  -0.000866
    40  H   -0.000071  -0.001731   0.000003   0.000732   0.002529  -0.000222
              31         32         33         34         35         36
     1  C   -0.000113  -0.000012   0.002765  -0.004339  -0.001321   0.000651
     2  C    0.000002   0.000003  -0.001069   0.003747   0.001093  -0.002454
     3  C    0.000000   0.000000  -0.000210  -0.000448   0.000379   0.000270
     4  H    0.000000   0.000000   0.000007  -0.000019  -0.000066  -0.000030
     5  H    0.000000   0.000000   0.000007   0.000051   0.000026  -0.000027
     6  H    0.000000   0.000000  -0.000023   0.000003   0.000074  -0.000042
     7  C   -0.000010   0.000001  -0.000223  -0.000651  -0.000068  -0.000195
     8  H    0.000001   0.000000   0.000487  -0.000118  -0.000041   0.000089
     9  H    0.000000   0.000000   0.000130  -0.000097  -0.000082  -0.000022
    10  H    0.000000   0.000000  -0.000102   0.000108   0.000078  -0.000051
    11  C    0.000240  -0.000009  -0.000096   0.001300   0.000242   0.002383
    12  O   -0.000109   0.000003  -0.001010  -0.000083   0.000205   0.000118
    13  N    0.000087  -0.000012  -0.003011   0.001112   0.000445  -0.001236
    14  H   -0.000007   0.000003  -0.000150   0.000053   0.000024  -0.000101
    15  H   -0.000009   0.000005   0.000623  -0.000061   0.000020  -0.000128
    16  Cu  -0.000128   0.000315   0.017434  -0.000490  -0.001579  -0.001504
    17  H    0.000011   0.000056   0.000087  -0.000003   0.000002   0.000000
    18  H    0.000028   0.000006   0.000009   0.000000   0.000000   0.000000
    19  H   -0.000006  -0.000038  -0.000030   0.000000  -0.000001   0.000000
    20  C   -0.000003  -0.000185  -0.000193   0.000001  -0.000009  -0.000001
    21  C   -0.000403  -0.000586  -0.001732  -0.000002   0.000009   0.000008
    22  H    0.000045   0.000078   0.000155   0.000000   0.000002   0.000000
    23  C    0.000363  -0.000072   0.000089  -0.000003  -0.000017   0.000002
    24  H   -0.000014   0.000088   0.000360  -0.000001  -0.000003  -0.000001
    25  O    0.000726  -0.000042  -0.000005   0.000000  -0.000006  -0.000001
    26  C    0.003372   0.001109   0.005912   0.000001  -0.000049   0.000002
    27  H    0.000006  -0.000037   0.000006   0.000000   0.000000   0.000000
    28  N   -0.000508  -0.000253  -0.006421   0.000036   0.000105  -0.000007
    29  C   -0.003821   0.000023  -0.001879   0.000051   0.000143  -0.000123
    30  O    0.000607  -0.000043   0.000630   0.000014  -0.000100  -0.000147
    31  H   -0.000547   0.000013   0.000023   0.000001   0.000005  -0.000006
    32  H    0.000013  -0.000248  -0.000098   0.000000  -0.000001   0.000000
    33  Cl   0.000023  -0.000098  -0.013063   0.000084   0.000148  -0.000066
    34  H    0.000001   0.000000   0.000084  -0.000217  -0.000076  -0.000020
    35  H    0.000005  -0.000001   0.000148  -0.000076  -0.000201   0.000086
    36  O   -0.000006   0.000000  -0.000066  -0.000020   0.000086   0.002312
    37  H    0.000004   0.000000   0.000027   0.000000  -0.000023   0.000783
    38  H   -0.000006   0.000058   0.000220   0.000000   0.000015  -0.000005
    39  H    0.000063  -0.000061   0.000893  -0.000019  -0.000011   0.000015
    40  H    0.000020  -0.000013  -0.000232  -0.000011  -0.000026   0.000016
              37         38         39         40
     1  C    0.003479   0.000084   0.001307   0.000433
     2  C   -0.000427  -0.000008  -0.000167  -0.000009
     3  C   -0.000005  -0.000007  -0.000005   0.000000
     4  H    0.000032   0.000000   0.000004   0.000004
     5  H    0.000007   0.000000   0.000000   0.000000
     6  H   -0.000016  -0.000001  -0.000002  -0.000002
     7  C    0.000397  -0.000016   0.000138   0.000093
     8  H   -0.000008  -0.000004  -0.000020   0.000013
     9  H    0.000042   0.000002   0.000003   0.000000
    10  H    0.000017  -0.000001   0.000006   0.000005
    11  C   -0.004014   0.000035  -0.001427  -0.000819
    12  O    0.000646  -0.000090   0.000305   0.000231
    13  N   -0.000455   0.000041  -0.001662  -0.000972
    14  H    0.000022  -0.000004   0.000166   0.000162
    15  H    0.000067  -0.000012   0.000251   0.000142
    16  Cu  -0.000166  -0.001879  -0.004118   0.000096
    17  H    0.000001  -0.000031  -0.000055  -0.000068
    18  H    0.000000  -0.000084  -0.000055  -0.000033
    19  H    0.000000   0.000075   0.000028   0.000009
    20  C    0.000000   0.000362   0.000409   0.000193
    21  C    0.000003   0.000658   0.000638   0.000068
    22  H    0.000000  -0.000071  -0.000056  -0.000007
    23  C   -0.000009  -0.000205  -0.001408  -0.000419
    24  H    0.000001  -0.000057  -0.000115   0.000053
    25  O   -0.000005   0.000028  -0.000130  -0.000071
    26  C   -0.000112  -0.001021  -0.004157  -0.001731
    27  H    0.000000   0.000014  -0.000006   0.000003
    28  N    0.000096   0.000567   0.003632   0.000732
    29  C    0.000220   0.000850   0.006418   0.002529
    30  O   -0.000108   0.000076  -0.000866  -0.000222
    31  H    0.000004  -0.000006   0.000063   0.000020
    32  H    0.000000   0.000058  -0.000061  -0.000013
    33  Cl   0.000027   0.000220   0.000893  -0.000232
    34  H    0.000000   0.000000  -0.000019  -0.000011
    35  H   -0.000023   0.000015  -0.000011  -0.000026
    36  O    0.000783  -0.000005   0.000015   0.000016
    37  H   -0.000569   0.000004  -0.000009  -0.000004
    38  H    0.000004  -0.000154  -0.000018  -0.000065
    39  H   -0.000009  -0.000018  -0.003578  -0.000039
    40  H   -0.000004  -0.000065  -0.000039  -0.002454
 Mulliken charges and spin densities:
               1          2
     1  C   -1.054325  -0.012822
     2  C    0.473279   0.003213
     3  C   -0.750374   0.000451
     4  H    0.152900  -0.000032
     5  H    0.164844   0.000183
     6  H    0.176237   0.000102
     7  C   -0.563738  -0.000346
     8  H    0.083669  -0.000122
     9  H    0.175427  -0.000089
    10  H    0.196644   0.000050
    11  C    0.481884   0.006949
    12  O   -0.198738   0.033656
    13  N    0.146485   0.073970
    14  H    0.352088  -0.002289
    15  H    0.258368  -0.003760
    16  Cu   0.059049   0.800079
    17  H    0.226309  -0.000127
    18  H    0.152540  -0.000028
    19  H    0.175476   0.000095
    20  C   -0.748630   0.000542
    21  C    0.484229   0.003155
    22  H    0.176946  -0.000096
    23  C   -0.582508  -0.000251
    24  H    0.083211  -0.000099
    25  O   -0.161045   0.000438
    26  C   -1.089776  -0.013502
    27  H    0.165287   0.000201
    28  N    0.148835   0.078396
    29  C    0.507121   0.007078
    30  O   -0.217318   0.031492
    31  H    0.371866  -0.000071
    32  H    0.196246   0.000049
    33  Cl  -0.740647   0.000481
    34  H    0.226485  -0.000097
    35  H    0.324434  -0.000581
    36  O   -0.157471   0.000568
    37  H    0.370305  -0.000083
    38  H    0.320361  -0.000651
    39  H    0.259672  -0.003708
    40  H    0.354373  -0.002395
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.729891  -0.013403
     2  C    0.699764   0.003116
     3  C   -0.256393   0.000704
     7  C   -0.107998  -0.000507
    11  C    0.481884   0.006949
    12  O   -0.198738   0.033656
    13  N    0.756940   0.067921
    16  Cu   0.059049   0.800079
    20  C   -0.255327   0.000810
    21  C    0.710538   0.003028
    23  C   -0.126105  -0.000397
    25  O    0.210822   0.000367
    26  C   -0.769415  -0.014153
    28  N    0.762880   0.072293
    29  C    0.507121   0.007078
    30  O   -0.217318   0.031492
    33  Cl  -0.740647   0.000481
    36  O    0.212834   0.000485
 APT charges:
               1
     1  C    0.219727
     2  C    0.196318
     3  C    0.050221
     4  H   -0.023219
     5  H   -0.018713
     6  H    0.010974
     7  C    0.015904
     8  H   -0.009753
     9  H   -0.008553
    10  H   -0.004577
    11  C    1.610003
    12  O   -1.215568
    13  N   -0.732938
    14  H    0.238643
    15  H    0.264972
    16  Cu   1.944652
    17  H   -0.053801
    18  H   -0.023217
    19  H    0.011479
    20  C    0.049520
    21  C    0.193351
    22  H   -0.007865
    23  C    0.017044
    24  H   -0.014724
    25  O   -0.966728
    26  C    0.224497
    27  H   -0.019298
    28  N   -0.725945
    29  C    1.608225
    30  O   -1.220214
    31  H    0.434564
    32  H   -0.004067
    33  Cl  -1.014769
    34  H   -0.053638
    35  H    0.025215
    36  O   -0.966913
    37  H    0.435131
    38  H    0.025440
    39  H    0.270149
    40  H    0.238471
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.244941
     2  C    0.142680
     3  C    0.019263
     7  C   -0.006980
    11  C    1.610003
    12  O   -1.215568
    13  N   -0.229322
    16  Cu   1.944652
    20  C    0.018483
    21  C    0.139550
    23  C   -0.009611
    25  O   -0.532164
    26  C    0.249937
    28  N   -0.217325
    29  C    1.608225
    30  O   -1.220214
    33  Cl  -1.014769
    36  O   -0.531782
 Electronic spatial extent (au):  <R**2>=           7229.0689
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0725    Y=             -7.7629    Z=             10.7208  Tot=             13.2364
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -65.5699   YY=           -118.7556   ZZ=           -110.1058
   XY=             -0.4602   XZ=              0.2609   YZ=             20.2297
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             32.5739   YY=            -20.6119   ZZ=            -11.9620
   XY=             -0.4602   XZ=              0.2609   YZ=             20.2297
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0673  YYY=            -83.2396  ZZZ=             33.4603  XYY=             -1.1969
  XXY=            -19.3675  XXZ=              9.5113  XZZ=              1.3586  YZZ=            -40.9459
  YYZ=              4.5283  XYZ=              0.0132
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -6842.8629 YYYY=          -1132.6113 ZZZZ=           -745.1845 XXXY=             -2.3334
 XXXZ=              1.4995 YYYX=              1.9746 YYYZ=            155.7768 ZZZX=             -1.3158
 ZZZY=            103.5733 XXYY=          -1282.2300 XXZZ=          -1231.1290 YYZZ=           -301.1291
 XXYZ=            130.4307 YYXZ=              1.9200 ZZXY=             -3.0517
 N-N= 2.156009325354D+03 E-N=-1.118652538492D+04  KE= 2.900695793342D+03
  Exact polarizability: 247.429  -0.103 203.235  -0.177   1.469 200.253
 Approx polarizability: 203.016  -0.071 182.717  -0.142   2.599 183.089
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00218      -2.44745      -0.87331      -0.81638
     2  C(13)              0.00100       1.11876       0.39920       0.37318
     3  C(13)              0.00060       0.67774       0.24183       0.22607
     4  H(1)               0.00001       0.02841       0.01014       0.00948
     5  H(1)               0.00006       0.25373       0.09054       0.08464
     6  H(1)              -0.00001      -0.03000      -0.01071      -0.01001
     7  C(13)             -0.00002      -0.02522      -0.00900      -0.00841
     8  H(1)               0.00000       0.00455       0.00162       0.00152
     9  H(1)               0.00000      -0.01046      -0.00373      -0.00349
    10  H(1)               0.00001       0.05072       0.01810       0.01692
    11  C(13)             -0.00265      -2.98007      -1.06336      -0.99405
    12  O(17)              0.05573     -33.78420     -12.05504     -11.26920
    13  N(14)              0.06819      22.03101       7.86121       7.34876
    14  H(1)              -0.00120      -5.34763      -1.90817      -1.78378
    15  H(1)              -0.00144      -6.43450      -2.29599      -2.14632
    16  Cu(63)            -0.28668    -340.03155    -121.33171    -113.42232
    17  H(1)               0.00017       0.75832       0.27059       0.25295
    18  H(1)               0.00001       0.02389       0.00852       0.00797
    19  H(1)              -0.00001      -0.03160      -0.01127      -0.01054
    20  C(13)              0.00064       0.72448       0.25851       0.24166
    21  C(13)              0.00125       1.40455       0.50118       0.46851
    22  H(1)               0.00000      -0.01536      -0.00548      -0.00512
    23  C(13)             -0.00004      -0.04129      -0.01473      -0.01377
    24  H(1)               0.00000      -0.00406      -0.00145      -0.00135
    25  O(17)             -0.00015       0.08879       0.03168       0.02962
    26  C(13)             -0.00228      -2.56226      -0.91428      -0.85468
    27  H(1)               0.00006       0.27355       0.09761       0.09125
    28  N(14)              0.07117      22.99503       8.20520       7.67032
    29  C(13)             -0.00252      -2.83688      -1.01227      -0.94628
    30  O(17)              0.05250     -31.82357     -11.35544     -10.61520
    31  H(1)               0.00001       0.03417       0.01219       0.01140
    32  H(1)               0.00001       0.05709       0.02037       0.01904
    33  Cl(35)            -0.00312      -1.36643      -0.48757      -0.45579
    34  H(1)               0.00016       0.71623       0.25557       0.23891
    35  H(1)              -0.00001      -0.05271      -0.01881      -0.01758
    36  O(17)             -0.00007       0.04006       0.01429       0.01336
    37  H(1)               0.00001       0.02917       0.01041       0.00973
    38  H(1)              -0.00003      -0.12165      -0.04341      -0.04058
    39  H(1)              -0.00150      -6.70847      -2.39375      -2.23771
    40  H(1)              -0.00125      -5.56582      -1.98602      -1.85656
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009238     -0.005394     -0.003845
     2   Atom        0.005290     -0.003006     -0.002284
     3   Atom        0.002371     -0.001218     -0.001153
     4   Atom        0.001291     -0.000766     -0.000525
     5   Atom        0.001200     -0.000603     -0.000598
     6   Atom        0.001654     -0.000788     -0.000866
     7   Atom        0.002638     -0.001088     -0.001550
     8   Atom        0.002398     -0.000264     -0.002134
     9   Atom        0.002423     -0.001353     -0.001070
    10   Atom        0.001357     -0.000457     -0.000900
    11   Atom        0.011060     -0.006920     -0.004140
    12   Atom        0.026200      0.013169     -0.039369
    13   Atom        0.071459     -0.062751     -0.008708
    14   Atom       -0.003135     -0.012489      0.015624
    15   Atom        0.000851      0.007662     -0.008513
    16   Atom        2.120867     -2.171394      0.050528
    17   Atom        0.002538     -0.001357     -0.001181
    18   Atom        0.001274     -0.000770     -0.000504
    19   Atom        0.001629     -0.000762     -0.000867
    20   Atom        0.002396     -0.001223     -0.001174
    21   Atom        0.005629     -0.003142     -0.002487
    22   Atom        0.002361     -0.001349     -0.001011
    23   Atom        0.002576     -0.001103     -0.001473
    24   Atom        0.002338     -0.000390     -0.001948
    25   Atom        0.014449     -0.007097     -0.007351
    26   Atom        0.009526     -0.005342     -0.004184
    27   Atom        0.001201     -0.000601     -0.000600
    28   Atom        0.079949     -0.058220     -0.021729
    29   Atom        0.010833     -0.006379     -0.004454
    30   Atom        0.024911      0.016602     -0.041513
    31   Atom        0.001381     -0.000200     -0.001181
    32   Atom        0.001354     -0.000485     -0.000870
    33   Atom       -0.004549      0.006360     -0.001811
    34   Atom        0.002508     -0.001383     -0.001125
    35   Atom        0.002984     -0.001689     -0.001295
    36   Atom        0.015392     -0.007809     -0.007583
    37   Atom        0.001399     -0.000317     -0.001082
    38   Atom        0.003060     -0.001768     -0.001293
    39   Atom        0.001296      0.008315     -0.009611
    40   Atom       -0.002892     -0.012071      0.014964
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.004322      0.002024      0.002005
     2   Atom        0.001227     -0.000202      0.000171
     3   Atom       -0.000477      0.000714     -0.000085
     4   Atom       -0.000435      0.000825     -0.000182
     5   Atom        0.000147      0.000326      0.000040
     6   Atom       -0.000442      0.000061      0.000079
     7   Atom        0.001701     -0.000582     -0.000280
     8   Atom        0.003330     -0.001018     -0.000742
     9   Atom        0.000908     -0.001267     -0.000265
    10   Atom        0.001057     -0.000209     -0.000108
    11   Atom       -0.006588      0.003412      0.007297
    12   Atom       -0.108514     -0.085231      0.067365
    13   Atom        0.054924      0.106073      0.037666
    14   Atom        0.002822      0.007817      0.002751
    15   Atom        0.013329      0.008097      0.004372
    16   Atom       -0.215610     -0.123500      2.956459
    17   Atom       -0.001504     -0.001736      0.000870
    18   Atom        0.000442     -0.000858     -0.000200
    19   Atom        0.000480     -0.000090      0.000078
    20   Atom        0.000577     -0.000790     -0.000121
    21   Atom       -0.001224      0.000316      0.000205
    22   Atom       -0.000791      0.001242     -0.000227
    23   Atom       -0.001581      0.000622     -0.000290
    24   Atom       -0.003095      0.001102     -0.000766
    25   Atom        0.006959     -0.002873      0.002883
    26   Atom        0.004348     -0.002019      0.002032
    27   Atom       -0.000132     -0.000339      0.000036
    28   Atom       -0.067432     -0.102151      0.041299
    29   Atom        0.006514     -0.003191      0.007200
    30   Atom        0.106060      0.078115      0.062743
    31   Atom        0.002700      0.001625      0.001647
    32   Atom       -0.000996      0.000234     -0.000115
    33   Atom        0.001592     -0.001099     -0.008521
    34   Atom        0.001486      0.001747      0.000837
    35   Atom       -0.003177      0.003827     -0.001602
    36   Atom       -0.007095      0.002594      0.003042
    37   Atom       -0.002701     -0.001723      0.001705
    38   Atom        0.003156     -0.004081     -0.001689
    39   Atom       -0.014575     -0.006814      0.002343
    40   Atom       -0.003633     -0.007843      0.005312
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0081    -1.081    -0.386    -0.361  0.2640  0.8156 -0.5148
     1 C(13)  Bbb    -0.0025    -0.336    -0.120    -0.112  0.0456  0.5226  0.8513
              Bcc     0.0106     1.418     0.506     0.473  0.9634 -0.2483  0.1008
 
              Baa    -0.0032    -0.433    -0.154    -0.144 -0.1443  0.9677 -0.2069
     2 C(13)  Bbb    -0.0022    -0.301    -0.108    -0.101 -0.0076  0.2080  0.9781
              Bcc     0.0055     0.734     0.262     0.245  0.9895  0.1427 -0.0227
 
              Baa    -0.0013    -0.174    -0.062    -0.058 -0.2259 -0.4237  0.8772
     3 C(13)  Bbb    -0.0013    -0.171    -0.061    -0.057  0.0308  0.8969  0.4411
              Bcc     0.0026     0.345     0.123     0.115  0.9737 -0.1267  0.1896
 
              Baa    -0.0009    -0.461    -0.164    -0.154 -0.0388  0.8384  0.5436
     4 H(1)   Bbb    -0.0008    -0.446    -0.159    -0.149 -0.3996 -0.5117  0.7606
              Bcc     0.0017     0.907     0.324     0.302  0.9158 -0.1877  0.3549
 
              Baa    -0.0007    -0.352    -0.126    -0.117 -0.1428 -0.2922  0.9456
     5 H(1)   Bbb    -0.0006    -0.326    -0.116    -0.109 -0.1271  0.9529  0.2753
              Bcc     0.0013     0.678     0.242     0.226  0.9816  0.0809  0.1732
 
              Baa    -0.0010    -0.509    -0.182    -0.170 -0.1339 -0.6930  0.7084
     6 H(1)   Bbb    -0.0008    -0.415    -0.148    -0.138  0.1095  0.7001  0.7056
              Bcc     0.0017     0.924     0.330     0.308  0.9849 -0.1721  0.0179
 
              Baa    -0.0018    -0.237    -0.085    -0.079 -0.2967  0.8882  0.3508
     7 C(13)  Bbb    -0.0016    -0.217    -0.077    -0.072  0.2413 -0.2857  0.9274
              Bcc     0.0034     0.454     0.162     0.151  0.9240  0.3598 -0.1295
 
              Baa    -0.0025    -1.350    -0.482    -0.450 -0.5081  0.8263  0.2432
     8 H(1)   Bbb    -0.0023    -1.253    -0.447    -0.418  0.2804 -0.1082  0.9538
              Bcc     0.0049     2.603     0.929     0.868  0.8144  0.5528 -0.1767
 
              Baa    -0.0016    -0.835    -0.298    -0.279 -0.2851  0.9302 -0.2312
     9 H(1)   Bbb    -0.0015    -0.786    -0.280    -0.262  0.2310  0.3008  0.9253
              Bcc     0.0030     1.621     0.578     0.541  0.9302  0.2104 -0.3006
 
              Baa    -0.0009    -0.505    -0.180    -0.169 -0.3625  0.8608  0.3572
    10 H(1)   Bbb    -0.0009    -0.489    -0.174    -0.163  0.2218 -0.2926  0.9302
              Bcc     0.0019     0.994     0.355     0.332  0.9052  0.4164 -0.0848
 
              Baa    -0.0150    -2.011    -0.718    -0.671  0.2695  0.7577 -0.5944
    11 C(13)  Bbb     0.0017     0.229     0.082     0.076  0.1204  0.5859  0.8014
              Bcc     0.0133     1.782     0.636     0.594  0.9554 -0.2875  0.0667
 
              Baa    -0.0993     7.189     2.565     2.398  0.6767  0.2348  0.6978
    12 O(17)  Bbb    -0.0822     5.945     2.121     1.983  0.3183  0.7614 -0.5648
              Bcc     0.1815   -13.134    -4.686    -4.381  0.6639 -0.6043 -0.4405
 
              Baa    -0.0824    -3.179    -1.134    -1.060 -0.4848  0.8310  0.2730
    13 N(14)  Bbb    -0.0819    -3.158    -1.127    -1.053 -0.3763 -0.4799  0.7925
              Bcc     0.1643     6.337     2.261     2.114  0.7895  0.2815  0.5453
 
              Baa    -0.0133    -7.090    -2.530    -2.365 -0.2502  0.9679 -0.0244
    14 H(1)   Bbb    -0.0056    -2.972    -1.060    -0.991  0.9044  0.2246 -0.3628
              Bcc     0.0189    10.061     3.590     3.356  0.3456  0.1129  0.9316
 
              Baa    -0.0139    -7.407    -2.643    -2.471 -0.6216  0.2328  0.7479
    15 H(1)   Bbb    -0.0066    -3.529    -1.259    -1.177 -0.4843  0.6361 -0.6006
              Bcc     0.0205    10.936     3.902     3.648  0.6156  0.7356  0.2827
 
              Baa    -4.2205  -597.552  -213.221  -199.322  0.0169  0.8223 -0.5687
    16 Cu(63) Bbb     1.8857   266.978    95.264    89.054  0.6872  0.4036  0.6040
              Bcc     2.3349   330.574   117.957   110.268  0.7263 -0.4010 -0.5583
 
              Baa    -0.0021    -1.144    -0.408    -0.382 -0.0292  0.7152 -0.6983
    17 H(1)   Bbb    -0.0017    -0.882    -0.315    -0.294  0.4797  0.6229  0.6180
              Bcc     0.0038     2.026     0.723     0.676  0.8770 -0.3169 -0.3612
 
              Baa    -0.0009    -0.469    -0.167    -0.156  0.0728  0.8002  0.5952
    18 H(1)   Bbb    -0.0008    -0.446    -0.159    -0.149  0.4092 -0.5682  0.7139
              Bcc     0.0017     0.915     0.327     0.305  0.9095  0.1916 -0.3689
 
              Baa    -0.0010    -0.510    -0.182    -0.170  0.1487 -0.6636  0.7332
    19 H(1)   Bbb    -0.0008    -0.410    -0.146    -0.137 -0.1193  0.7239  0.6795
              Bcc     0.0017     0.920     0.328     0.307  0.9817  0.1885 -0.0285
 
              Baa    -0.0013    -0.180    -0.064    -0.060  0.2142 -0.0510  0.9755
    20 C(13)  Bbb    -0.0013    -0.176    -0.063    -0.059 -0.1364  0.9873  0.0815
              Bcc     0.0027     0.356     0.127     0.119  0.9672  0.1505 -0.2045
 
              Baa    -0.0034    -0.453    -0.162    -0.151  0.1389  0.9533 -0.2681
    21 C(13)  Bbb    -0.0024    -0.326    -0.116    -0.109  0.0032  0.2703  0.9628
              Bcc     0.0058     0.779     0.278     0.260  0.9903 -0.1346  0.0345
 
              Baa    -0.0015    -0.809    -0.289    -0.270  0.2639  0.9375 -0.2269
    22 H(1)   Bbb    -0.0014    -0.752    -0.268    -0.251 -0.2433  0.2923  0.9249
              Bcc     0.0029     1.562     0.557     0.521  0.9334 -0.1888  0.3052
 
              Baa    -0.0017    -0.230    -0.082    -0.077  0.2751  0.8895  0.3647
    23 C(13)  Bbb    -0.0016    -0.208    -0.074    -0.069 -0.2533 -0.2989  0.9201
              Bcc     0.0033     0.438     0.156     0.146  0.9275 -0.3455  0.1431
 
              Baa    -0.0024    -1.289    -0.460    -0.430  0.5034  0.8422  0.1933
    24 H(1)   Bbb    -0.0022    -1.181    -0.422    -0.394 -0.2720 -0.0579  0.9606
              Bcc     0.0046     2.470     0.881     0.824  0.8202 -0.5361  0.1999
 
              Baa    -0.0120     0.868     0.310     0.289 -0.2619  0.7385 -0.6212
    25 O(17)  Bbb    -0.0047     0.338     0.121     0.113 -0.1076  0.6174  0.7793
              Bcc     0.0167    -1.206    -0.430    -0.402  0.9591  0.2710 -0.0822
 
              Baa    -0.0081    -1.091    -0.389    -0.364 -0.2588  0.7987 -0.5433
    26 C(13)  Bbb    -0.0027    -0.363    -0.130    -0.121 -0.0574  0.5487  0.8340
              Bcc     0.0108     1.455     0.519     0.485  0.9642  0.2470 -0.0962
 
              Baa    -0.0007    -0.354    -0.126    -0.118  0.1599 -0.2170  0.9630
    27 H(1)   Bbb    -0.0006    -0.325    -0.116    -0.108  0.1086  0.9735  0.2014
              Bcc     0.0013     0.679     0.242     0.226  0.9811 -0.0723 -0.1792
 
              Baa    -0.0857    -3.307    -1.180    -1.103  0.4836  0.8456  0.2262
    28 N(14)  Bbb    -0.0848    -3.271    -1.167    -1.091  0.3465 -0.4223  0.8376
              Bcc     0.1705     6.578     2.347     2.194  0.8038 -0.3267 -0.4972
 
              Baa    -0.0146    -1.962    -0.700    -0.655 -0.2672  0.7450 -0.6112
    29 C(13)  Bbb     0.0016     0.210     0.075     0.070 -0.1467  0.5955  0.7899
              Bcc     0.0131     1.752     0.625     0.584  0.9524  0.3007 -0.0499
 
              Baa    -0.0948     6.863     2.449     2.289 -0.6763  0.2544  0.6913
    30 O(17)  Bbb    -0.0785     5.679     2.026     1.894 -0.3199  0.7440 -0.5867
              Bcc     0.1733   -12.541    -4.475    -4.183  0.6636  0.6179  0.4217
 
              Baa    -0.0025    -1.333    -0.476    -0.445 -0.2663  0.7483 -0.6076
    31 H(1)   Bbb    -0.0019    -0.989    -0.353    -0.330 -0.6328  0.3398  0.6958
              Bcc     0.0044     2.322     0.829     0.775  0.7271  0.5698  0.3830
 
              Baa    -0.0009    -0.494    -0.176    -0.165  0.3439  0.8698  0.3539
    32 H(1)   Bbb    -0.0009    -0.475    -0.170    -0.158 -0.2254 -0.2894  0.9303
              Bcc     0.0018     0.969     0.346     0.323  0.9116 -0.3997  0.0965
 
              Baa    -0.0072    -0.376    -0.134    -0.125  0.0336  0.5296  0.8476
    33 Cl(35) Bbb    -0.0048    -0.250    -0.089    -0.083  0.9926 -0.1164  0.0334
              Bcc     0.0120     0.625     0.223     0.209  0.1163  0.8403 -0.5296
 
              Baa    -0.0021    -1.121    -0.400    -0.374  0.0059  0.7539 -0.6569
    34 H(1)   Bbb    -0.0017    -0.889    -0.317    -0.297 -0.4815  0.5779  0.6589
              Bcc     0.0038     2.010     0.717     0.671  0.8764  0.3124  0.3664
 
              Baa    -0.0036    -1.940    -0.692    -0.647 -0.5938 -0.3897  0.7039
    35 H(1)   Bbb    -0.0031    -1.649    -0.589    -0.550  0.0950  0.8348  0.5423
              Bcc     0.0067     3.590     1.281     1.197  0.7990 -0.3889  0.4587
 
              Baa    -0.0125     0.906     0.323     0.302  0.2490  0.7610 -0.5991
    36 O(17)  Bbb    -0.0050     0.360     0.129     0.120  0.1052  0.5937  0.7978
              Bcc     0.0175    -1.267    -0.452    -0.422  0.9628 -0.2617  0.0678
 
              Baa    -0.0026    -1.361    -0.486    -0.454  0.2811  0.7734 -0.5682
    37 H(1)   Bbb    -0.0019    -0.999    -0.356    -0.333  0.6268  0.3004  0.7190
              Bcc     0.0044     2.360     0.842     0.787  0.7267 -0.5582 -0.4003
 
              Baa    -0.0038    -2.022    -0.721    -0.674  0.5800 -0.2606  0.7718
    38 H(1)   Bbb    -0.0032    -1.698    -0.606    -0.566 -0.1696  0.8881  0.4273
              Bcc     0.0070     3.720     1.327     1.241  0.7968  0.3787 -0.4709
 
              Baa    -0.0143    -7.654    -2.731    -2.553  0.6124  0.3191  0.7233
    39 H(1)   Bbb    -0.0067    -3.558    -1.269    -1.187 -0.4830 -0.5733  0.6618
              Bcc     0.0210    11.212     4.001     3.740 -0.6259  0.7546  0.1970
 
              Baa    -0.0136    -7.262    -2.591    -2.422  0.2446  0.9631 -0.1119
    40 H(1)   Bbb    -0.0056    -2.968    -1.059    -0.990  0.9015 -0.1834  0.3919
              Bcc     0.0192    10.231     3.651     3.413 -0.3570  0.1968  0.9132
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Jul 23 04:48:00 2021, MaxMem=  4294967296 cpu:        83.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-2.85186542D-02-3.05415383D+00 4.21789029D+00
 Polarizability= 2.47429281D+02-1.03268544D-01 2.03234694D+02
                -1.76785588D-01 1.46929769D+00 2.00252761D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -20.6674  -13.9301   -6.1456   -0.0085   -0.0065   -0.0044
 Low frequencies ---   23.0874   27.6528   36.1603
 Diagonal vibrational polarizability:
      425.4370126     153.5730069     145.7968776
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     22.1156                23.9156                35.1819
 Red. masses --      4.6172                 5.5620                 5.7048
 Frc consts  --      0.0013                 0.0019                 0.0042
 IR Inten    --      1.2706                 1.6589                 2.1543
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.00  -0.02     0.02   0.05   0.02    -0.01   0.03  -0.03
     2   6     0.00   0.05  -0.04    -0.02   0.11  -0.08     0.01   0.01   0.11
     3   6     0.04   0.10  -0.10     0.02   0.18  -0.08    -0.03  -0.01   0.22
     4   1     0.09   0.07  -0.11     0.09   0.21  -0.05    -0.12  -0.01   0.21
     5   1     0.01   0.13  -0.10    -0.01   0.22  -0.15    -0.02  -0.03   0.29
     6   1     0.04   0.12  -0.12     0.02   0.15  -0.06     0.03  -0.02   0.24
     7   6    -0.07   0.09  -0.02    -0.11   0.05  -0.12     0.13   0.03   0.13
     8   1    -0.09   0.05   0.01    -0.13   0.01  -0.12     0.15   0.04   0.05
     9   1    -0.07   0.11  -0.04    -0.12   0.01  -0.10     0.22   0.05   0.14
    10   1    -0.09   0.11  -0.03    -0.13   0.08  -0.19     0.12   0.03   0.22
    11   6     0.03   0.02  -0.03     0.02  -0.06   0.08     0.05   0.08  -0.07
    12   8     0.01  -0.01   0.00     0.00  -0.14   0.11     0.03  -0.01  -0.04
    13   7     0.01  -0.05   0.03    -0.01   0.01   0.00    -0.02   0.03  -0.07
    14   1     0.03  -0.10   0.03    -0.01   0.02   0.00     0.00   0.10  -0.06
    15   1    -0.03  -0.04   0.07    -0.05   0.01  -0.02    -0.04   0.02  -0.15
    16  29     0.00  -0.08   0.06     0.01  -0.06   0.03    -0.01  -0.08  -0.02
    17   1     0.02   0.10  -0.09     0.01  -0.08   0.11     0.07   0.02   0.09
    18   1    -0.15   0.19  -0.15     0.03  -0.10   0.01     0.04   0.05   0.12
    19   1    -0.04   0.19  -0.17    -0.03   0.01   0.01    -0.04   0.07   0.13
    20   6    -0.05   0.19  -0.17     0.00  -0.04   0.05     0.01   0.06   0.13
    21   6     0.03   0.10  -0.09    -0.01  -0.02   0.06     0.01   0.04   0.08
    22   1     0.18   0.09  -0.11    -0.10   0.14   0.09    -0.09   0.08   0.10
    23   6     0.18   0.09  -0.11    -0.06   0.07   0.13    -0.03   0.06   0.10
    24   1     0.24   0.02  -0.06    -0.06   0.08   0.14    -0.02   0.04   0.07
    25   8    -0.03   0.00   0.01    -0.06   0.18  -0.21    -0.10   0.12  -0.05
    26   6    -0.03   0.00   0.01    -0.01  -0.02  -0.04     0.00   0.01   0.01
    27   1    -0.01   0.25  -0.24     0.00  -0.06   0.12     0.03   0.07   0.17
    28   7     0.01  -0.08   0.07    -0.01  -0.04   0.01     0.02  -0.02  -0.02
    29   6    -0.02  -0.03   0.03    -0.03   0.08  -0.11    -0.05   0.02  -0.01
    30   8     0.00  -0.07   0.06    -0.01   0.06  -0.08    -0.04  -0.06   0.01
    31   1    -0.02  -0.01   0.02    -0.07   0.24  -0.25    -0.13   0.11  -0.05
    32   1     0.22   0.16  -0.17    -0.05   0.07   0.21    -0.01   0.08   0.15
    33  17    -0.07  -0.05   0.08     0.10  -0.06   0.01    -0.03  -0.12  -0.11
    34   1     0.00   0.03  -0.02    -0.02   0.14  -0.11    -0.07   0.00   0.11
    35   1     0.09  -0.01  -0.05     0.08   0.11   0.07    -0.08   0.00  -0.05
    36   8     0.04   0.07  -0.09     0.03  -0.06   0.12     0.11   0.20  -0.13
    37   1     0.04   0.08  -0.09     0.03  -0.13   0.16     0.14   0.21  -0.14
    38   1    -0.14   0.02   0.01     0.01  -0.09  -0.10     0.02   0.00   0.00
    39   1     0.07  -0.05   0.13     0.02  -0.03   0.02     0.05  -0.02  -0.03
    40   1     0.00  -0.15   0.08    -0.03  -0.06   0.01     0.04  -0.01  -0.02
                      4                      5                      6
                      A                      A                      A
 Frequencies --     51.9494                60.2962                68.2095
 Red. masses --      7.0354                 4.0173                 5.7914
 Frc consts  --      0.0112                 0.0086                 0.0159
 IR Inten    --     15.0826                 8.8199                 6.1415
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.04  -0.02     0.00  -0.09   0.07     0.08  -0.01   0.00
     2   6    -0.02   0.00   0.01    -0.04  -0.02   0.07     0.11  -0.06  -0.03
     3   6     0.01   0.03  -0.10     0.02   0.03  -0.10     0.09  -0.11  -0.11
     4   1     0.05  -0.06  -0.16     0.10  -0.09  -0.18     0.09  -0.16  -0.14
     5   1    -0.01   0.04  -0.06    -0.02   0.07  -0.06     0.11  -0.15  -0.11
     6   1     0.00   0.11  -0.17     0.01   0.15  -0.20     0.03  -0.08  -0.15
     7   6    -0.09   0.11   0.07    -0.17   0.10   0.15     0.09  -0.02   0.00
     8   1    -0.11   0.09   0.14    -0.21   0.08   0.27     0.11   0.02   0.05
     9   1    -0.10   0.18   0.02    -0.21   0.20   0.08     0.03   0.00  -0.03
    10   1    -0.11   0.12   0.11    -0.19   0.13   0.16     0.12  -0.06  -0.02
    11   6    -0.02   0.03  -0.06     0.01  -0.02   0.02     0.01   0.02   0.00
    12   8    -0.05  -0.01   0.01     0.05   0.07  -0.04    -0.02   0.03   0.06
    13   7    -0.01  -0.09   0.07    -0.02  -0.15   0.14     0.10   0.03   0.05
    14   1     0.01  -0.18   0.07    -0.09  -0.35   0.11     0.15   0.04   0.06
    15   1    -0.04  -0.07   0.15     0.00  -0.11   0.36     0.12   0.02   0.03
    16  29    -0.03  -0.02   0.03     0.03   0.04  -0.04     0.03   0.01   0.12
    17   1    -0.08   0.08  -0.09     0.07   0.02   0.02    -0.10   0.03  -0.10
    18   1     0.00   0.06   0.08     0.07   0.04   0.07     0.04  -0.03   0.04
    19   1    -0.03  -0.07   0.09     0.02   0.02   0.08     0.01  -0.15   0.05
    20   6    -0.04  -0.01   0.04     0.05   0.03   0.07    -0.02  -0.08   0.01
    21   6    -0.07   0.02  -0.04     0.04   0.02   0.03    -0.08  -0.01  -0.07
    22   1    -0.10  -0.13  -0.05    -0.02   0.02   0.04    -0.17  -0.12  -0.07
    23   6    -0.13  -0.07  -0.09     0.01   0.02   0.03    -0.17  -0.07  -0.10
    24   1    -0.18  -0.02  -0.13     0.01   0.01   0.00    -0.22  -0.03  -0.15
    25   8    -0.02  -0.06   0.10     0.00   0.04   0.00     0.01   0.14  -0.16
    26   6    -0.05   0.06  -0.01     0.04   0.01  -0.01    -0.03   0.07  -0.06
    27   1    -0.06  -0.03   0.02     0.05   0.03   0.08    -0.06  -0.14  -0.01
    28   7    -0.06   0.10  -0.08     0.04   0.01  -0.02    -0.07   0.12  -0.06
    29   6    -0.04  -0.01   0.04     0.02   0.02  -0.01     0.03   0.05  -0.04
    30   8    -0.04  -0.02   0.04     0.01   0.00  -0.02     0.09  -0.04   0.09
    31   1    -0.01  -0.11   0.13    -0.02   0.03  -0.01     0.06   0.11  -0.13
    32   1    -0.17  -0.12  -0.13     0.02   0.03   0.05    -0.21  -0.12  -0.10
    33  17     0.31  -0.04   0.01    -0.07  -0.07  -0.11    -0.13  -0.06  -0.02
    34   1    -0.01  -0.07   0.06    -0.02  -0.12   0.14     0.17  -0.08   0.00
    35   1     0.05  -0.09  -0.07     0.07  -0.12   0.03     0.07  -0.02  -0.01
    36   8     0.01   0.14  -0.17     0.00  -0.06   0.04    -0.02   0.02  -0.07
    37   1    -0.01   0.17  -0.19     0.01  -0.01   0.00    -0.07   0.04  -0.07
    38   1    -0.01   0.11   0.04     0.05   0.01  -0.01     0.01   0.07  -0.05
    39   1    -0.07   0.07  -0.19     0.03   0.02   0.00    -0.05   0.07  -0.22
    40   1    -0.09   0.22  -0.07     0.05   0.00  -0.02    -0.17   0.26  -0.04
                      7                      8                      9
                      A                      A                      A
 Frequencies --     76.8797               110.3417               111.5056
 Red. masses --      3.9824                 3.4156                 2.6721
 Frc consts  --      0.0139                 0.0245                 0.0196
 IR Inten    --      9.8472                 4.2678                 0.1221
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.02   0.01    -0.01  -0.02   0.00     0.02  -0.06   0.01
     2   6    -0.02   0.02   0.01    -0.02   0.00  -0.02    -0.03   0.01  -0.03
     3   6     0.01   0.06   0.04    -0.02   0.02   0.07     0.00   0.11   0.14
     4   1     0.02   0.09   0.06    -0.01   0.14   0.16     0.04   0.33   0.29
     5   1    -0.01   0.09   0.02    -0.01   0.04  -0.03    -0.02   0.16  -0.06
     6   1     0.03   0.04   0.06    -0.03  -0.09   0.16     0.00  -0.10   0.29
     7   6    -0.02   0.00  -0.01    -0.01  -0.08  -0.07    -0.04  -0.14  -0.13
     8   1    -0.04  -0.03  -0.03    -0.02  -0.11  -0.13    -0.08  -0.22  -0.23
     9   1     0.01  -0.01   0.01     0.03  -0.14  -0.03     0.05  -0.23  -0.05
    10   1    -0.05   0.03  -0.01    -0.02  -0.06  -0.10    -0.09  -0.06  -0.18
    11   6     0.04  -0.02   0.00    -0.02   0.01  -0.01     0.02   0.00  -0.03
    12   8     0.05  -0.01  -0.03    -0.04   0.00   0.02     0.03   0.08  -0.06
    13   7    -0.01  -0.05  -0.01    -0.01  -0.04   0.05     0.00  -0.12   0.09
    14   1    -0.02  -0.05  -0.01    -0.01  -0.11   0.05    -0.02  -0.24   0.08
    15   1    -0.03  -0.04  -0.01     0.01  -0.03   0.13     0.00  -0.10   0.21
    16  29     0.02  -0.06  -0.05    -0.01   0.05   0.04     0.01   0.01   0.01
    17   1     0.11   0.18  -0.14     0.07   0.08  -0.10    -0.05  -0.04   0.04
    18   1     0.11   0.29   0.33    -0.03   0.26   0.24     0.02  -0.13  -0.12
    19   1     0.01  -0.08   0.36     0.05  -0.13   0.25    -0.01   0.04  -0.12
    20   6     0.05   0.10   0.21     0.01   0.06   0.10    -0.01  -0.04  -0.05
    21   6     0.02   0.06  -0.04     0.03  -0.01  -0.02    -0.02   0.00   0.01
    22   1    -0.20  -0.23  -0.04    -0.04  -0.23  -0.03     0.01   0.10   0.01
    23   6    -0.09  -0.12  -0.14     0.05  -0.15  -0.11    -0.04   0.06   0.05
    24   1    -0.08  -0.17  -0.31     0.10  -0.25  -0.21    -0.07   0.12   0.10
    25   8    -0.05   0.04   0.00     0.04   0.01  -0.05     0.00   0.01   0.01
    26   6     0.02   0.04  -0.04     0.00  -0.06   0.03     0.00   0.04  -0.01
    27   1     0.04   0.11   0.12     0.01   0.09  -0.08    -0.01  -0.07   0.03
    28   7     0.03   0.03  -0.09     0.01  -0.09   0.12    -0.01   0.06  -0.04
    29   6    -0.02   0.00  -0.02     0.01   0.04  -0.04     0.01   0.00   0.02
    30   8    -0.01  -0.06  -0.02    -0.02   0.16  -0.09     0.02  -0.05   0.05
    31   1    -0.08   0.01   0.01     0.03   0.09  -0.11     0.01  -0.02   0.04
    32   1    -0.06  -0.08  -0.14     0.11  -0.06  -0.16    -0.08   0.01   0.07
    33  17    -0.05   0.09   0.13     0.01  -0.05  -0.04    -0.01  -0.01   0.01
    34   1    -0.05   0.03  -0.01    -0.05   0.05  -0.06    -0.11   0.11  -0.11
    35   1     0.02  -0.01   0.01     0.02  -0.04  -0.02     0.09  -0.09  -0.03
    36   8     0.04  -0.04   0.05    -0.02   0.06  -0.07     0.01   0.01  -0.05
    37   1     0.06  -0.04   0.04    -0.02   0.08  -0.08     0.03   0.07  -0.09
    38   1     0.03   0.07  -0.02    -0.06  -0.10  -0.02     0.03   0.05   0.01
    39   1     0.06   0.01  -0.19    -0.01  -0.05   0.26    -0.01   0.04  -0.10
    40   1     0.01   0.12  -0.09     0.02  -0.23   0.13    -0.03   0.11  -0.04
                     10                     11                     12
                      A                      A                      A
 Frequencies --    120.3867               153.5153               168.8600
 Red. masses --      8.8008                 9.5348                 6.4892
 Frc consts  --      0.0752                 0.1324                 0.1090
 IR Inten    --      7.9769                 2.7985                 8.5206
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.06   0.00     0.10   0.03  -0.01     0.12  -0.02   0.05
     2   6    -0.01   0.02  -0.02     0.12   0.03  -0.01     0.13  -0.01   0.00
     3   6    -0.04  -0.04  -0.03     0.12   0.02  -0.03     0.16   0.01  -0.03
     4   1    -0.05  -0.02  -0.02     0.13   0.00  -0.04     0.21   0.02  -0.02
     5   1     0.00  -0.07  -0.06     0.12   0.01  -0.03     0.15   0.04  -0.07
     6   1    -0.09  -0.06  -0.03     0.11   0.03  -0.05     0.14   0.01  -0.03
     7   6     0.02  -0.01  -0.04     0.15   0.04   0.00     0.12  -0.03  -0.02
     8   1     0.05   0.04  -0.03     0.17   0.07   0.00     0.12  -0.02   0.00
     9   1    -0.03  -0.03  -0.04     0.14   0.04  -0.01     0.09  -0.05  -0.01
    10   1     0.06  -0.05  -0.07     0.17   0.01   0.01     0.13  -0.04  -0.05
    11   6    -0.04   0.11  -0.03     0.11   0.07  -0.03     0.09  -0.03   0.07
    12   8     0.05   0.34  -0.19     0.19   0.30  -0.19     0.04  -0.11   0.15
    13   7    -0.01   0.09   0.01     0.08  -0.01   0.01     0.09  -0.06   0.08
    14   1     0.02   0.13   0.02     0.13   0.03   0.02     0.03  -0.20   0.06
    15   1    -0.02   0.08  -0.06     0.02  -0.02  -0.06     0.12  -0.03   0.24
    16  29    -0.04   0.03   0.01     0.00  -0.06   0.05    -0.01   0.12  -0.10
    17   1     0.07   0.00  -0.02    -0.09   0.01   0.00    -0.05  -0.03   0.01
    18   1    -0.06   0.15   0.14    -0.14   0.03  -0.02    -0.22   0.07   0.01
    19   1    -0.04  -0.03   0.14    -0.13   0.06  -0.02    -0.19   0.07   0.01
    20   6    -0.02   0.05   0.07    -0.12   0.04  -0.01    -0.15   0.06   0.00
    21   6     0.03  -0.04   0.01    -0.11   0.03  -0.01    -0.09  -0.02   0.01
    22   1    -0.01  -0.10   0.01    -0.14   0.05   0.00    -0.12   0.00   0.02
    23   6     0.07  -0.08  -0.03    -0.13   0.04   0.01    -0.05  -0.01   0.01
    24   1     0.13  -0.18  -0.07    -0.14   0.05   0.00     0.00  -0.09   0.00
    25   8    -0.10   0.14  -0.18    -0.05  -0.15   0.12    -0.15  -0.02  -0.02
    26   6    -0.02  -0.10   0.02    -0.11   0.00  -0.02    -0.11  -0.08   0.01
    27   1     0.01   0.11  -0.01    -0.11   0.06  -0.01    -0.10   0.13  -0.02
    28   7     0.00  -0.13   0.07    -0.07  -0.05   0.00    -0.08  -0.11   0.03
    29   6    -0.01  -0.10   0.02    -0.12   0.04  -0.05    -0.11  -0.08   0.01
    30   8     0.08  -0.30   0.20    -0.19   0.25  -0.20    -0.10  -0.12   0.05
    31   1    -0.09   0.13  -0.17    -0.08  -0.12   0.09    -0.17  -0.02  -0.03
    32   1     0.14   0.01  -0.03    -0.14   0.03   0.03     0.01   0.05   0.03
    33  17     0.14  -0.02  -0.02     0.01  -0.10   0.01     0.00   0.02   0.01
    34   1     0.03   0.04  -0.03     0.13   0.02   0.00     0.16   0.01  -0.01
    35   1    -0.05   0.06  -0.01     0.12   0.02  -0.02     0.18  -0.01   0.05
    36   8    -0.13  -0.11   0.12     0.03  -0.15   0.15     0.12   0.05  -0.01
    37   1    -0.11  -0.05   0.08     0.05  -0.12   0.11     0.10   0.04   0.01
    38   1    -0.06  -0.12   0.01    -0.13  -0.01  -0.04    -0.15  -0.09   0.00
    39   1    -0.04  -0.09   0.23    -0.01  -0.05  -0.06    -0.13  -0.07   0.20
    40   1     0.06  -0.27   0.06    -0.13   0.00   0.00     0.00  -0.26   0.02
                     13                     14                     15
                      A                      A                      A
 Frequencies --    175.8006               204.0342               208.5679
 Red. masses --      4.6105                 3.3089                 3.1032
 Frc consts  --      0.0840                 0.0812                 0.0795
 IR Inten    --      1.0657                 3.0760                 4.9441
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.06   0.10     0.03  -0.02  -0.08     0.04   0.02  -0.03
     2   6     0.03   0.00  -0.01     0.01   0.03   0.00     0.04   0.05   0.00
     3   6    -0.01  -0.08  -0.06     0.03   0.09   0.08     0.04   0.06   0.05
     4   1     0.02  -0.03  -0.03     0.07   0.22   0.17     0.10   0.24   0.18
     5   1     0.05  -0.13  -0.16     0.02   0.12  -0.05     0.07   0.06  -0.17
     6   1    -0.12  -0.14  -0.05     0.01  -0.03   0.16    -0.06  -0.12   0.16
     7   6    -0.01  -0.08  -0.07     0.07   0.11   0.06     0.10   0.10   0.04
     8   1     0.04   0.00   0.00     0.01   0.00  -0.03     0.07   0.04  -0.02
     9   1    -0.16  -0.14  -0.05     0.27   0.18   0.05     0.23   0.14   0.03
    10   1     0.07  -0.16  -0.19    -0.04   0.21   0.23     0.04   0.15   0.16
    11   6    -0.05   0.09   0.09    -0.03  -0.05  -0.05    -0.05   0.00  -0.01
    12   8    -0.06   0.10   0.12    -0.06  -0.05   0.01    -0.08   0.02   0.06
    13   7     0.00   0.06   0.14     0.03  -0.03  -0.03     0.04  -0.01   0.04
    14   1     0.01   0.06   0.14     0.06  -0.05  -0.03     0.07  -0.05   0.04
    15   1    -0.02   0.05   0.12     0.03  -0.02   0.00     0.01   0.00   0.07
    16  29    -0.01  -0.02   0.02     0.00   0.01   0.04    -0.01   0.01  -0.01
    17   1     0.19  -0.04   0.03     0.08  -0.01   0.02     0.01  -0.01  -0.02
    18   1     0.11   0.03   0.04    -0.08   0.23   0.16     0.16  -0.26  -0.18
    19   1    -0.05   0.13   0.06     0.00  -0.04   0.16    -0.05   0.12  -0.16
    20   6     0.06   0.08   0.08    -0.03   0.09   0.07     0.07  -0.06  -0.04
    21   6     0.08   0.01   0.00    -0.01   0.03   0.01     0.06  -0.03  -0.01
    22   1    -0.12   0.16   0.05    -0.27   0.15   0.06     0.25  -0.12  -0.04
    23   6     0.04   0.09   0.06    -0.05   0.10   0.06     0.10  -0.08  -0.04
    24   1     0.08   0.01  -0.01     0.02  -0.04  -0.04     0.06   0.00   0.02
    25   8    -0.01  -0.14  -0.01     0.09  -0.12  -0.07    -0.11   0.08   0.05
    26   6     0.04  -0.05  -0.12    -0.03  -0.03  -0.06     0.06   0.00   0.02
    27   1     0.11   0.12   0.19    -0.03   0.12  -0.08     0.10  -0.07   0.21
    28   7     0.03  -0.03  -0.16    -0.04  -0.03  -0.02     0.05   0.03  -0.05
    29   6     0.00  -0.08  -0.11     0.03  -0.05  -0.05    -0.03   0.00   0.00
    30   8    -0.02  -0.08  -0.14     0.06  -0.04   0.02    -0.07  -0.02  -0.07
    31   1    -0.03  -0.19   0.01     0.17  -0.15  -0.02    -0.21   0.09   0.01
    32   1     0.12   0.18   0.19     0.07   0.23   0.21     0.02  -0.16  -0.15
    33  17     0.00   0.00   0.01     0.00   0.04  -0.03     0.00  -0.05   0.04
    34   1     0.13   0.05  -0.03    -0.08  -0.01   0.03     0.00   0.02   0.01
    35   1     0.01   0.05   0.09     0.05  -0.03  -0.09     0.08   0.00  -0.05
    36   8    -0.06   0.14   0.00    -0.09  -0.13  -0.06    -0.13  -0.08  -0.05
    37   1    -0.10   0.19  -0.02    -0.17  -0.17  -0.01    -0.23  -0.10   0.00
    38   1     0.08  -0.04  -0.11    -0.05  -0.04  -0.08     0.10   0.02   0.04
    39   1     0.02  -0.04  -0.22    -0.04  -0.03  -0.01     0.02   0.01  -0.10
    40   1     0.02   0.04  -0.16    -0.07  -0.04  -0.02     0.07   0.08  -0.06
                     16                     17                     18
                      A                      A                      A
 Frequencies --    210.6227               238.9781               240.9830
 Red. masses --     14.9750                 1.2167                 1.2342
 Frc consts  --      0.3914                 0.0409                 0.0422
 IR Inten    --     70.2067                 2.3149                 0.3203
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.05  -0.06     0.00   0.00  -0.01     0.01   0.00  -0.02
     2   6    -0.05   0.03  -0.03    -0.01   0.00  -0.01     0.00   0.02  -0.02
     3   6    -0.10  -0.03   0.01    -0.01   0.01   0.02     0.01   0.05   0.04
     4   1    -0.23  -0.14  -0.07    -0.08  -0.11  -0.08    -0.19  -0.32  -0.23
     5   1    -0.09  -0.08   0.19    -0.04   0.02   0.19    -0.09   0.07   0.55
     6   1    -0.03   0.06  -0.04     0.10   0.13  -0.05     0.30   0.40  -0.17
     7   6     0.02   0.04  -0.02     0.00   0.00  -0.01     0.05  -0.01  -0.04
     8   1     0.07   0.11  -0.01     0.02   0.02   0.00     0.12   0.10   0.00
     9   1    -0.03   0.04  -0.03    -0.02  -0.01  -0.01    -0.06  -0.04  -0.03
    10   1     0.08  -0.03  -0.01     0.02  -0.03  -0.02     0.15  -0.12  -0.08
    11   6    -0.04   0.01  -0.04     0.00  -0.01  -0.01    -0.01   0.00  -0.01
    12   8    -0.02  -0.04  -0.06    -0.01  -0.01  -0.01    -0.02   0.00   0.00
    13   7    -0.04   0.06  -0.06     0.00   0.00   0.00     0.00  -0.04   0.03
    14   1    -0.06   0.04  -0.06     0.00  -0.01   0.00     0.01  -0.09   0.03
    15   1    -0.04   0.06  -0.04     0.00   0.00   0.01    -0.02  -0.02   0.08
    16  29     0.01   0.15  -0.12     0.01   0.01   0.01    -0.01   0.01   0.01
    17   1     0.05   0.05  -0.02     0.04   0.03  -0.04     0.01  -0.02   0.02
    18   1     0.07   0.17   0.13     0.18  -0.28  -0.19    -0.03   0.04   0.03
    19   1     0.11  -0.09   0.14    -0.30   0.36  -0.14     0.06  -0.07   0.02
    20   6     0.05   0.04   0.05    -0.01   0.05   0.04     0.01  -0.02  -0.01
    21   6     0.01   0.07  -0.03     0.00   0.02  -0.02     0.01  -0.02   0.01
    22   1    -0.17   0.16   0.00     0.16  -0.04  -0.05    -0.07   0.00   0.03
    23   6    -0.11   0.12   0.02    -0.05  -0.01  -0.03     0.04  -0.01   0.01
    24   1    -0.13   0.14  -0.02    -0.16   0.18   0.06     0.10  -0.11  -0.04
    25   8     0.14  -0.07  -0.04     0.02  -0.02  -0.01    -0.01   0.01   0.00
    26   6     0.01   0.06  -0.07    -0.01  -0.01  -0.02     0.01  -0.01   0.00
    27   1     0.00  -0.01  -0.06     0.09   0.10   0.51    -0.01  -0.02  -0.10
    28   7     0.00   0.04   0.01     0.01  -0.04   0.03     0.00   0.03  -0.03
    29   6     0.08   0.02  -0.04     0.01  -0.01  -0.02     0.00  -0.01   0.00
    30   8     0.11   0.00   0.01     0.02  -0.01   0.00    -0.01  -0.01  -0.01
    31   1     0.23  -0.12   0.02     0.02  -0.04   0.01    -0.03   0.01  -0.01
    32   1    -0.11   0.11   0.13    -0.20  -0.19  -0.11     0.12   0.09   0.05
    33  17    -0.01  -0.42   0.33     0.00   0.01  -0.01     0.00   0.00   0.00
    34   1    -0.06   0.03  -0.03    -0.03   0.00  -0.01    -0.04   0.03  -0.03
    35   1    -0.07   0.06  -0.05     0.00   0.00  -0.01     0.04  -0.01  -0.03
    36   8    -0.01   0.00   0.02     0.00  -0.01   0.00    -0.02  -0.02   0.00
    37   1     0.01  -0.04   0.04     0.01  -0.02   0.00    -0.02  -0.03   0.01
    38   1    -0.03   0.04  -0.09    -0.04  -0.02  -0.04     0.04   0.00   0.01
    39   1     0.01   0.07   0.10     0.02  -0.02   0.10    -0.02   0.01  -0.08
    40   1     0.00  -0.06   0.02     0.01  -0.11   0.04    -0.02   0.08  -0.03
                     19                     20                     21
                      A                      A                      A
 Frequencies --    252.0181               261.6942               273.2880
 Red. masses --      1.3999                 1.5404                 6.1234
 Frc consts  --      0.0524                 0.0622                 0.2695
 IR Inten    --      6.7830                 5.5228                70.0529
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.02   0.00    -0.01   0.04  -0.03    -0.03   0.01   0.00
     2   6     0.01   0.03  -0.02    -0.01   0.05  -0.04    -0.05   0.00   0.02
     3   6    -0.01  -0.01   0.00    -0.09  -0.05   0.01    -0.06   0.02   0.07
     4   1    -0.04   0.00   0.00    -0.12   0.08   0.10    -0.16  -0.09  -0.01
     5   1     0.01  -0.03   0.01     0.00  -0.13  -0.12    -0.09   0.03   0.27
     6   1    -0.02  -0.02   0.01    -0.20  -0.19   0.09     0.07   0.13   0.02
     7   6     0.06   0.03  -0.02     0.06   0.07  -0.02    -0.13  -0.02   0.01
     8   1     0.13   0.14   0.05     0.21   0.36   0.17    -0.12   0.01   0.08
     9   1    -0.07   0.01  -0.03    -0.28   0.06  -0.08    -0.24  -0.03   0.00
    10   1     0.16  -0.09  -0.05     0.30  -0.20  -0.12    -0.10  -0.04  -0.08
    11   6    -0.01   0.01   0.01     0.00   0.01  -0.01    -0.05   0.00  -0.02
    12   8    -0.02   0.00   0.02     0.00  -0.03  -0.01    -0.07   0.02   0.01
    13   7    -0.01  -0.03   0.05    -0.04  -0.04   0.05     0.05   0.12  -0.03
    14   1    -0.03  -0.12   0.04    -0.07  -0.19   0.03     0.04   0.19  -0.03
    15   1    -0.04  -0.01   0.13    -0.08  -0.01   0.19     0.11   0.10  -0.10
    16  29    -0.01  -0.02  -0.02     0.03  -0.02  -0.01     0.23   0.01   0.01
    17   1    -0.02   0.04  -0.02    -0.02   0.00   0.00    -0.06  -0.02   0.00
    18   1     0.02   0.19   0.16    -0.01  -0.11  -0.10    -0.24   0.20   0.09
    19   1     0.22  -0.24   0.14    -0.09   0.11  -0.09     0.06  -0.16   0.05
    20   6     0.05  -0.03   0.01    -0.03   0.00  -0.02    -0.08   0.01  -0.05
    21   6     0.00   0.04  -0.02    -0.02  -0.01   0.00    -0.05  -0.02   0.00
    22   1     0.35   0.05  -0.09    -0.30  -0.02   0.05     0.08   0.01  -0.02
    23   6    -0.04   0.05  -0.01    -0.03  -0.02  -0.01    -0.07   0.00   0.01
    24   1    -0.21   0.37   0.21     0.07  -0.21  -0.16    -0.15   0.15   0.10
    25   8     0.01  -0.01   0.00     0.01   0.01   0.01    -0.13   0.00   0.05
    26   6     0.00   0.03  -0.01     0.00   0.00   0.01    -0.03  -0.04   0.00
    27   1    -0.03  -0.09  -0.24     0.00   0.02   0.10    -0.10   0.03  -0.33
    28   7     0.03  -0.03   0.04     0.00   0.00   0.02     0.03  -0.10  -0.02
    29   6     0.00   0.01   0.00     0.01   0.01   0.02    -0.07  -0.03   0.00
    30   8     0.00  -0.01   0.00     0.01   0.02   0.02    -0.09  -0.03  -0.02
    31   1     0.03  -0.02   0.02     0.01   0.02   0.01    -0.20  -0.01   0.03
    32   1    -0.29  -0.25  -0.13     0.12   0.16   0.10    -0.19  -0.13  -0.02
    33  17     0.00   0.02  -0.01     0.00   0.01  -0.01     0.00   0.00   0.00
    34   1     0.02   0.04  -0.02     0.00   0.06  -0.04    -0.08   0.00   0.02
    35   1     0.06   0.02  -0.01     0.06   0.03  -0.04    -0.10   0.01   0.01
    36   8    -0.02   0.00   0.01     0.00   0.00   0.01    -0.11  -0.02  -0.08
    37   1    -0.04  -0.01   0.02    -0.01  -0.04   0.03    -0.18   0.00  -0.07
    38   1    -0.05   0.02  -0.03    -0.01   0.00   0.01    -0.06  -0.03   0.00
    39   1     0.06   0.00   0.15     0.01   0.00   0.02     0.07  -0.10  -0.03
    40   1     0.06  -0.15   0.04    -0.01  -0.01   0.02     0.01  -0.08  -0.02
                     22                     23                     24
                      A                      A                      A
 Frequencies --    273.9245               281.0377               302.2367
 Red. masses --      1.8404                 1.4935                 6.0948
 Frc consts  --      0.0814                 0.0695                 0.3280
 IR Inten    --      2.9531                 3.2364                 8.1824
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.02    -0.02   0.03  -0.01    -0.01  -0.02  -0.09
     2   6    -0.01   0.01  -0.01    -0.02   0.03  -0.04    -0.05   0.01  -0.06
     3   6    -0.03  -0.01   0.01    -0.08  -0.06  -0.04    -0.13  -0.08   0.01
     4   1    -0.02   0.07   0.06    -0.17  -0.14  -0.10    -0.20   0.05   0.09
     5   1     0.00  -0.03  -0.08    -0.03  -0.14   0.05    -0.05  -0.16  -0.07
     6   1    -0.08  -0.09   0.06    -0.09  -0.01  -0.09    -0.20  -0.21   0.10
     7   6    -0.01   0.02   0.00     0.07   0.03  -0.04    -0.03   0.07  -0.02
     8   1     0.07   0.17   0.12    -0.09  -0.29  -0.35    -0.01   0.13   0.05
     9   1    -0.20   0.02  -0.04     0.59   0.07   0.03    -0.09   0.12  -0.06
    10   1     0.12  -0.11  -0.07    -0.21   0.34   0.23     0.00   0.02   0.01
    11   6     0.02  -0.01  -0.02    -0.01   0.02   0.01     0.07  -0.06  -0.07
    12   8     0.02  -0.02  -0.02     0.00  -0.01  -0.01     0.09  -0.12  -0.09
    13   7    -0.01  -0.01  -0.01    -0.04  -0.03   0.06    -0.01  -0.03  -0.06
    14   1    -0.01  -0.03  -0.01    -0.06  -0.15   0.05     0.03  -0.03  -0.05
    15   1    -0.01  -0.01   0.01    -0.06   0.00   0.17     0.00  -0.03  -0.05
    16  29     0.00   0.01   0.01     0.03   0.00   0.00    -0.01   0.11   0.13
    17   1     0.02  -0.04   0.06    -0.01  -0.01   0.01     0.07   0.00  -0.05
    18   1    -0.18   0.13   0.09    -0.06   0.02   0.01     0.26   0.02   0.07
    19   1    -0.12   0.04   0.08    -0.03   0.01   0.00     0.22  -0.19   0.09
    20   6    -0.09   0.07   0.05    -0.03   0.01   0.00     0.15  -0.08   0.01
    21   6    -0.01  -0.04   0.06    -0.01  -0.01   0.01     0.06   0.02  -0.07
    22   1     0.50  -0.07  -0.01     0.06  -0.02   0.00     0.02   0.13  -0.07
    23   6     0.12  -0.05   0.05     0.01  -0.01   0.01     0.03   0.08  -0.03
    24   1     0.02   0.16   0.28     0.00   0.01   0.04     0.02   0.09   0.00
    25   8     0.02  -0.02  -0.06     0.00   0.00   0.00    -0.16  -0.02   0.06
    26   6    -0.01  -0.05   0.02    -0.01  -0.01   0.01     0.01  -0.01  -0.09
    27   1    -0.03   0.17  -0.03    -0.02   0.04  -0.02     0.07  -0.19  -0.02
    28   7    -0.06   0.06  -0.09    -0.01   0.00  -0.01     0.01  -0.03  -0.03
    29   6     0.00  -0.02   0.00     0.00   0.00   0.01    -0.07  -0.06  -0.07
    30   8     0.00   0.03   0.01     0.00   0.01   0.01    -0.08  -0.12  -0.08
    31   1     0.06   0.02  -0.08     0.00   0.01  -0.01    -0.28  -0.10   0.07
    32   1    -0.07  -0.26  -0.18    -0.01  -0.04  -0.02     0.03   0.07   0.03
    33  17     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.02  -0.01
    34   1    -0.01   0.01  -0.01     0.00   0.03  -0.04    -0.07  -0.01  -0.04
    35   1     0.01   0.00  -0.02     0.05   0.03  -0.02     0.00   0.00  -0.08
    36   8     0.03  -0.01   0.00     0.01   0.03   0.05     0.18  -0.02   0.05
    37   1     0.04  -0.02   0.01     0.04   0.00   0.05     0.30  -0.10   0.06
    38   1     0.08  -0.03   0.04     0.01  -0.01   0.01    -0.02  -0.01  -0.09
    39   1    -0.10  -0.01  -0.27    -0.01  -0.01  -0.05     0.01  -0.02   0.01
    40   1    -0.11   0.26  -0.09    -0.02   0.04  -0.01    -0.04  -0.07  -0.02
                     25                     26                     27
                      A                      A                      A
 Frequencies --    364.9355               366.3611               409.9610
 Red. masses --      3.0772                 3.0174                 3.0622
 Frc consts  --      0.2415                 0.2386                 0.3032
 IR Inten    --      9.8979                 6.5428                 0.2964
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.12   0.04   0.02    -0.01  -0.02   0.07
     2   6     0.00  -0.01   0.01     0.05   0.08  -0.02    -0.07   0.05   0.06
     3   6     0.02   0.02  -0.01    -0.10  -0.12   0.10    -0.07   0.05  -0.07
     4   1     0.06   0.02  -0.01    -0.42  -0.19   0.03     0.05  -0.02  -0.12
     5   1     0.00   0.04  -0.04     0.03  -0.33   0.33    -0.05   0.04  -0.14
     6   1     0.02   0.02  -0.02    -0.08  -0.10   0.09    -0.18   0.12  -0.15
     7   6     0.02  -0.01   0.01    -0.14   0.07  -0.05     0.07  -0.04   0.01
     8   1     0.03   0.00  -0.01    -0.26  -0.09   0.03     0.16   0.04  -0.14
     9   1     0.02  -0.02   0.01    -0.14   0.08  -0.06     0.12  -0.15   0.09
    10   1     0.03  -0.03   0.01    -0.26   0.22  -0.16     0.15  -0.13   0.04
    11   6    -0.02   0.01   0.00     0.11   0.00   0.03     0.06  -0.04   0.05
    12   8    -0.02   0.00  -0.01     0.07   0.07   0.12     0.06   0.05   0.06
    13   7    -0.01   0.01   0.01     0.08   0.00  -0.02    -0.06  -0.03  -0.06
    14   1    -0.04  -0.02   0.00     0.10   0.02  -0.01    -0.10   0.07  -0.06
    15   1     0.00   0.02   0.04     0.06   0.00  -0.03    -0.07  -0.05  -0.14
    16  29     0.04  -0.01  -0.02    -0.03  -0.01  -0.02     0.02   0.00   0.00
    17   1    -0.08   0.11  -0.03    -0.02   0.02   0.00    -0.08  -0.08  -0.05
    18   1     0.44  -0.19   0.02     0.05  -0.03   0.00     0.05   0.03   0.13
    19   1     0.09  -0.09   0.08     0.01  -0.01   0.01    -0.21  -0.14   0.19
    20   6     0.11  -0.11   0.10     0.01  -0.01   0.01    -0.09  -0.06   0.09
    21   6    -0.05   0.08  -0.02    -0.01   0.01   0.00    -0.08  -0.06  -0.07
    22   1     0.15   0.08  -0.07     0.02   0.00   0.00     0.15   0.16  -0.11
    23   6     0.13   0.07  -0.06     0.02   0.01  -0.01     0.08   0.05  -0.02
    24   1     0.25  -0.07   0.03     0.04  -0.02   0.00     0.18  -0.04   0.17
    25   8     0.00  -0.10  -0.11     0.01  -0.01  -0.02    -0.01   0.06   0.10
    26   6    -0.12   0.04   0.02    -0.02   0.01   0.01    -0.02   0.02  -0.08
    27   1    -0.02  -0.33   0.35    -0.01  -0.04   0.05    -0.06  -0.04   0.17
    28   7    -0.08  -0.01  -0.01    -0.01   0.01   0.00    -0.07   0.04   0.06
    29   6    -0.12   0.00   0.03    -0.01   0.01   0.01     0.06   0.04  -0.06
    30   8    -0.08   0.07   0.12    -0.01   0.02   0.02     0.06  -0.06  -0.06
    31   1     0.19  -0.05  -0.08     0.05   0.00  -0.01    -0.12  -0.10   0.17
    32   1     0.24   0.22  -0.18     0.04   0.03  -0.03     0.16   0.15  -0.07
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00  -0.01   0.01     0.07   0.11  -0.03    -0.06   0.07   0.05
    35   1    -0.02   0.00   0.00     0.15   0.08   0.05    -0.02   0.04   0.12
    36   8    -0.02   0.01   0.01     0.00  -0.09  -0.11    -0.01  -0.05  -0.09
    37   1    -0.01   0.01   0.01    -0.19  -0.03  -0.09    -0.12   0.09  -0.15
    38   1    -0.15   0.07   0.04    -0.02   0.01   0.01    -0.02  -0.05  -0.14
    39   1    -0.04  -0.02  -0.04    -0.01   0.01   0.03    -0.07   0.07   0.16
    40   1    -0.10   0.02  -0.01     0.01  -0.02   0.00    -0.11  -0.07   0.07
                     28                     29                     30
                      A                      A                      A
 Frequencies --    415.6372               466.3634               471.5023
 Red. masses --      3.0336                 2.3815                 2.3560
 Frc consts  --      0.3088                 0.3052                 0.3086
 IR Inten    --     10.1961                18.0772                20.8893
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.03  -0.07    -0.01  -0.04   0.02     0.02   0.13  -0.07
     2   6     0.09  -0.06  -0.07    -0.02  -0.02  -0.04     0.04   0.09   0.16
     3   6     0.10  -0.06   0.08    -0.01   0.00   0.00     0.02   0.00  -0.03
     4   1    -0.03   0.01   0.13    -0.03   0.03   0.02     0.11  -0.10  -0.09
     5   1     0.07  -0.05   0.17    -0.03   0.02   0.01     0.08  -0.07  -0.10
     6   1     0.22  -0.13   0.17     0.03  -0.01   0.03    -0.16   0.08  -0.13
     7   6    -0.09   0.04  -0.01     0.01   0.03  -0.01    -0.03  -0.11   0.05
     8   1    -0.19  -0.07   0.17     0.03   0.06   0.00    -0.09  -0.22  -0.04
     9   1    -0.14   0.15  -0.10     0.02   0.08  -0.05    -0.06  -0.34   0.20
    10   1    -0.18   0.15  -0.06     0.03   0.00   0.06    -0.06  -0.04  -0.21
    11   6    -0.06   0.05  -0.05    -0.01  -0.03   0.02     0.05   0.10  -0.11
    12   8    -0.07  -0.04  -0.06     0.00   0.02   0.00     0.01  -0.07  -0.02
    13   7     0.06   0.04   0.05     0.02  -0.01   0.00    -0.04   0.03   0.02
    14   1     0.07  -0.10   0.05     0.05   0.10   0.01    -0.10  -0.26  -0.02
    15   1     0.05   0.06   0.19     0.03  -0.03  -0.11    -0.09   0.10   0.31
    16  29     0.00  -0.02  -0.01     0.01   0.00   0.01     0.00   0.00   0.01
    17   1    -0.08  -0.07  -0.04    -0.07   0.07   0.16     0.00   0.02   0.05
    18   1     0.02   0.02   0.12    -0.13  -0.10  -0.07    -0.03  -0.02  -0.03
    19   1    -0.19  -0.12   0.16     0.13   0.08  -0.13     0.06   0.03  -0.05
    20   6    -0.09  -0.05   0.08    -0.03   0.00  -0.02     0.01   0.01  -0.01
    21   6    -0.08  -0.06  -0.05    -0.04   0.08   0.15     0.00   0.02   0.04
    22   1     0.13   0.13  -0.10     0.09  -0.32   0.20     0.02  -0.10   0.06
    23   6     0.07   0.04  -0.01     0.03  -0.11   0.06     0.01  -0.03   0.02
    24   1     0.17  -0.04   0.15     0.09  -0.21  -0.02     0.01  -0.05  -0.02
    25   8     0.01   0.05   0.08     0.00  -0.05  -0.03    -0.01  -0.01  -0.01
    26   6    -0.01   0.03  -0.07    -0.02   0.13  -0.07     0.00   0.03  -0.02
    27   1    -0.07  -0.04   0.15    -0.09  -0.06  -0.09    -0.01  -0.01  -0.04
    28   7    -0.05   0.04   0.05     0.04   0.05   0.02     0.00   0.02   0.01
    29   6     0.05   0.05  -0.05    -0.06   0.09  -0.11    -0.02   0.02  -0.03
    30   8     0.06  -0.04  -0.05    -0.01  -0.07  -0.02     0.00  -0.02  -0.01
    31   1    -0.08  -0.09   0.15     0.18  -0.34   0.22     0.03  -0.10   0.06
    32   1     0.14   0.13  -0.07     0.05  -0.06  -0.21     0.00  -0.03  -0.05
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.09  -0.08  -0.05    -0.03  -0.02  -0.04     0.06   0.08   0.16
    35   1     0.01  -0.04  -0.14     0.01  -0.01   0.04    -0.05   0.01  -0.17
    36   8    -0.01   0.06   0.10     0.01   0.01   0.01     0.00  -0.04  -0.03
    37   1     0.09  -0.11   0.17     0.06   0.09  -0.05    -0.16  -0.36   0.22
    38   1    -0.01  -0.04  -0.12     0.07   0.01  -0.17     0.02  -0.01  -0.05
    39   1    -0.04   0.07   0.15     0.09   0.14   0.30     0.02   0.03   0.05
    40   1    -0.06  -0.08   0.05     0.13  -0.26   0.02    -0.01  -0.04   0.01
                     31                     32                     33
                      A                      A                      A
 Frequencies --    519.1998               542.4204               555.0466
 Red. masses --      3.5568                 4.3504                 2.8295
 Frc consts  --      0.5649                 0.7541                 0.5136
 IR Inten    --     16.3038                 3.5422                27.1766
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.03   0.01     0.00  -0.03   0.04    -0.06   0.04   0.06
     2   6    -0.08   0.02   0.04    -0.06   0.01   0.01     0.02  -0.03  -0.04
     3   6    -0.12   0.05  -0.03    -0.09   0.04  -0.02     0.05  -0.01   0.02
     4   1    -0.07   0.01  -0.06    -0.07   0.02  -0.03     0.04   0.01   0.03
     5   1    -0.09   0.02  -0.07    -0.08   0.03  -0.03     0.01   0.04   0.05
     6   1    -0.19   0.08  -0.07    -0.12   0.05  -0.04     0.14  -0.03   0.05
     7   6     0.01  -0.02   0.02     0.01  -0.01   0.01     0.01   0.02  -0.02
     8   1     0.08   0.04  -0.09     0.06   0.05  -0.06    -0.01   0.01   0.04
     9   1     0.04  -0.09   0.07     0.04  -0.03   0.03     0.02   0.09  -0.06
    10   1     0.07  -0.10   0.05     0.05  -0.07   0.06    -0.02   0.05   0.03
    11   6     0.00  -0.03  -0.04    -0.01  -0.04  -0.02     0.01  -0.07   0.04
    12   8     0.01  -0.07  -0.07     0.02  -0.06  -0.09     0.06  -0.04  -0.06
    13   7     0.17   0.11   0.17     0.17   0.14   0.17    -0.07   0.13   0.06
    14   1     0.35   0.24   0.22     0.24   0.18   0.19    -0.23  -0.13   0.01
    15   1     0.25   0.06   0.01     0.27   0.11   0.11     0.02   0.17   0.34
    16  29    -0.04   0.00   0.00     0.00  -0.03  -0.03    -0.01   0.00   0.00
    17   1    -0.11  -0.01  -0.03     0.10   0.01   0.01     0.08   0.00   0.05
    18   1    -0.06  -0.01   0.05     0.08   0.02  -0.04     0.04  -0.01  -0.04
    19   1    -0.16  -0.07   0.07     0.14   0.07  -0.05     0.15   0.03  -0.06
    20   6    -0.10  -0.05   0.03     0.10   0.05  -0.03     0.06   0.02  -0.02
    21   6    -0.07  -0.02  -0.03     0.07   0.01   0.01     0.03   0.03   0.04
    22   1     0.04   0.08  -0.07    -0.05  -0.04   0.04     0.02  -0.11   0.08
    23   6     0.01   0.02  -0.02    -0.01  -0.01   0.01     0.01  -0.03   0.02
    24   1     0.07  -0.04   0.08    -0.07   0.05  -0.07    -0.02  -0.01  -0.04
    25   8     0.03   0.02   0.02    -0.01  -0.03  -0.03    -0.01   0.06   0.08
    26   6     0.01   0.03  -0.01    -0.01  -0.03   0.04    -0.06  -0.04  -0.07
    27   1    -0.08  -0.02   0.07     0.09   0.03  -0.04     0.02  -0.04  -0.06
    28   7     0.15  -0.10  -0.14    -0.19   0.16   0.19    -0.08  -0.13  -0.06
    29   6     0.00   0.03   0.03     0.01  -0.05  -0.02     0.01   0.08  -0.05
    30   8     0.01   0.06   0.05    -0.02  -0.07  -0.09     0.07   0.05   0.06
    31   1     0.05   0.03   0.02    -0.05   0.07  -0.11    -0.05  -0.24   0.27
    32   1     0.06   0.09  -0.06    -0.06  -0.08   0.08    -0.02  -0.06  -0.03
    33  17     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    34   1    -0.11   0.02   0.04    -0.08   0.01   0.01     0.07   0.00  -0.05
    35   1     0.03  -0.07  -0.04     0.03  -0.04   0.02    -0.07   0.12   0.15
    36   8     0.03  -0.03  -0.02     0.01  -0.03  -0.03     0.00  -0.06  -0.08
    37   1     0.05  -0.04  -0.02     0.04   0.07  -0.10    -0.05   0.23  -0.25
    38   1     0.02   0.06   0.02    -0.03  -0.04   0.03    -0.07  -0.14  -0.16
    39   1     0.21  -0.04   0.00    -0.32   0.12   0.13     0.00  -0.19  -0.28
    40   1     0.34  -0.23  -0.17    -0.31   0.22   0.21    -0.23   0.09  -0.04
                     34                     35                     36
                      A                      A                      A
 Frequencies --    567.3626               604.1633               609.9177
 Red. masses --      3.0091                 1.9537                 2.1113
 Frc consts  --      0.5707                 0.4202                 0.4627
 IR Inten    --     64.4059                 5.7815               153.2305
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07  -0.06  -0.06    -0.02  -0.02  -0.05     0.02   0.01   0.03
     2   6    -0.05   0.02   0.03    -0.07  -0.09  -0.05     0.05   0.08   0.05
     3   6    -0.08   0.03  -0.02    -0.04   0.02  -0.01     0.02  -0.01   0.01
     4   1    -0.07   0.00  -0.04     0.01   0.06   0.02    -0.02  -0.05  -0.02
     5   1    -0.04  -0.02  -0.06    -0.13   0.13  -0.02     0.11  -0.12   0.01
     6   1    -0.17   0.04  -0.05     0.07   0.01   0.02    -0.08   0.00  -0.03
     7   6    -0.01  -0.02   0.02     0.00  -0.02   0.02     0.00   0.02  -0.01
     8   1     0.04   0.02  -0.05     0.04   0.04   0.02    -0.03  -0.03  -0.02
     9   1     0.00  -0.09   0.06     0.04   0.06  -0.03    -0.04  -0.07   0.04
    10   1     0.03  -0.07   0.01     0.03  -0.08   0.16    -0.02   0.06  -0.13
    11   6    -0.02   0.07  -0.04     0.04   0.02  -0.01    -0.04  -0.01   0.01
    12   8    -0.07   0.05   0.07     0.00   0.06   0.09    -0.01  -0.05  -0.06
    13   7     0.13  -0.11  -0.05     0.05   0.08  -0.05    -0.02  -0.06   0.02
    14   1     0.25   0.11  -0.01    -0.18  -0.35  -0.13     0.12   0.23   0.07
    15   1     0.10  -0.14  -0.27     0.23   0.14   0.44    -0.13  -0.10  -0.30
    16  29     0.00   0.00  -0.02    -0.01   0.00   0.00     0.00   0.02   0.00
    17   1     0.10   0.00   0.04    -0.07   0.08   0.03    -0.07   0.12   0.07
    18   1     0.06   0.00  -0.04     0.01  -0.05  -0.02     0.04  -0.08  -0.04
    19   1     0.16   0.04  -0.06     0.06   0.00  -0.02     0.14   0.01  -0.05
    20   6     0.08   0.03  -0.02    -0.03  -0.02   0.01    -0.02  -0.01   0.01
    21   6     0.04   0.02   0.03    -0.06   0.07   0.04    -0.08   0.12   0.07
    22   1     0.01  -0.09   0.07     0.03  -0.05   0.03     0.05  -0.11   0.07
    23   6     0.01  -0.02   0.02     0.00   0.02  -0.01     0.00   0.02  -0.01
    24   1    -0.03   0.01  -0.05     0.03  -0.03  -0.01     0.04  -0.05  -0.04
    25   8     0.00   0.06   0.07     0.03   0.00   0.00     0.05   0.01   0.03
    26   6    -0.06  -0.06  -0.06    -0.01   0.02   0.04    -0.04   0.01   0.05
    27   1     0.03  -0.03  -0.05    -0.10  -0.11   0.02    -0.15  -0.18   0.02
    28   7    -0.11  -0.11  -0.03     0.04  -0.05   0.03     0.00  -0.08   0.02
    29   6     0.01   0.07  -0.04     0.03  -0.02   0.01     0.06  -0.02   0.01
    30   8     0.06   0.04   0.06     0.00  -0.05  -0.07     0.02  -0.07  -0.09
    31   1    -0.05  -0.23   0.26    -0.03   0.19  -0.15    -0.10   0.32  -0.23
    32   1    -0.03  -0.06   0.00     0.02   0.05  -0.13     0.02   0.07  -0.20
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.11  -0.01   0.04    -0.08  -0.10  -0.04     0.05   0.08   0.04
    35   1     0.08  -0.15  -0.15    -0.05  -0.03  -0.05     0.05   0.02   0.03
    36   8     0.00   0.07   0.08     0.04   0.00   0.00    -0.03   0.00   0.01
    37   1     0.06  -0.24   0.26    -0.02  -0.20   0.15     0.05   0.21  -0.15
    38   1    -0.09  -0.16  -0.15    -0.04   0.03   0.05    -0.09   0.02   0.05
    39   1    -0.09  -0.16  -0.22     0.16  -0.12  -0.27     0.12  -0.16  -0.31
    40   1    -0.25   0.10  -0.01    -0.12   0.23   0.05    -0.12   0.24   0.03
                     37                     38                     39
                      A                      A                      A
 Frequencies --    625.2955               638.6822               683.3776
 Red. masses --      1.5249                 1.3823                 2.0465
 Frc consts  --      0.3513                 0.3322                 0.5631
 IR Inten    --     25.7104                21.0814                42.9696
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.01   0.01     0.02   0.00  -0.03     0.02  -0.05   0.10
     2   6    -0.02  -0.06  -0.04     0.00   0.02   0.02     0.02   0.04   0.02
     3   6     0.02  -0.01   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
     4   1     0.04   0.03   0.03    -0.01  -0.01  -0.01    -0.04  -0.02  -0.02
     5   1    -0.05   0.08   0.02     0.01  -0.02  -0.01     0.05  -0.07   0.01
     6   1     0.13  -0.03   0.04    -0.05   0.01  -0.02    -0.07   0.00  -0.01
     7   6     0.00   0.01  -0.01     0.00  -0.01   0.01     0.01   0.03  -0.02
     8   1     0.01   0.03   0.02    -0.01  -0.02   0.00     0.01   0.03  -0.04
     9   1     0.02   0.10  -0.07    -0.01  -0.05   0.03     0.01   0.00   0.00
    10   1     0.00  -0.01   0.09     0.00  -0.01  -0.03     0.01   0.02  -0.03
    11   6     0.05   0.03  -0.01    -0.01  -0.01   0.00    -0.05  -0.04   0.06
    12   8     0.03   0.01   0.02    -0.02   0.01   0.01     0.02  -0.02  -0.08
    13   7    -0.07   0.00   0.08     0.03   0.01  -0.05     0.04  -0.01  -0.05
    14   1     0.14   0.26   0.14    -0.09  -0.19  -0.09    -0.16  -0.08  -0.10
    15   1    -0.17  -0.04  -0.23     0.10   0.05   0.19     0.15  -0.01   0.07
    16  29     0.01   0.00   0.00     0.00  -0.01   0.01    -0.01   0.00   0.00
    17   1     0.02   0.02   0.03     0.03   0.00   0.04     0.01  -0.05   0.00
    18   1     0.03  -0.02  -0.02     0.02  -0.01  -0.02    -0.04   0.02   0.02
    19   1     0.08   0.02  -0.03     0.08   0.02  -0.03    -0.06  -0.01   0.01
    20   6     0.02   0.01   0.00     0.02   0.01   0.00    -0.01   0.00   0.00
    21   6    -0.01   0.03   0.02     0.00   0.02   0.02     0.02  -0.03  -0.01
    22   1     0.01  -0.05   0.04     0.02  -0.07   0.05     0.01  -0.01   0.01
    23   6     0.00   0.00   0.01     0.00  -0.01   0.02     0.01  -0.02   0.02
    24   1     0.00  -0.02  -0.02     0.01  -0.03  -0.01     0.01  -0.03   0.04
    25   8     0.02   0.00   0.03     0.01  -0.01   0.05    -0.03  -0.07   0.03
    26   6    -0.03  -0.01   0.00    -0.03   0.00  -0.04     0.02   0.04  -0.09
    27   1    -0.02  -0.05  -0.01    -0.01  -0.03  -0.02     0.04   0.06  -0.01
    28   7    -0.06   0.00  -0.05    -0.06   0.02  -0.08     0.05   0.01   0.05
    29   6     0.03  -0.01   0.01     0.02  -0.02   0.00    -0.04   0.03  -0.06
    30   8     0.02   0.00  -0.01     0.03   0.02   0.02     0.02   0.02   0.08
    31   1    -0.14   0.26  -0.19    -0.25   0.43  -0.34    -0.26   0.38  -0.35
    32   1     0.00   0.00  -0.05     0.00  -0.01  -0.04     0.01  -0.02   0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.02  -0.04  -0.05    -0.02   0.00   0.02     0.02   0.05   0.00
    35   1    -0.06  -0.02  -0.02     0.02   0.01  -0.02     0.05   0.01   0.15
    36   8     0.03   0.00  -0.06    -0.01  -0.01   0.03    -0.03   0.07  -0.03
    37   1    -0.25  -0.50   0.35     0.17   0.31  -0.22    -0.26  -0.38   0.33
    38   1    -0.04   0.01   0.01    -0.02   0.02  -0.02     0.04  -0.01  -0.14
    39   1    -0.15   0.06   0.18    -0.18   0.12   0.31     0.18  -0.02  -0.11
    40   1     0.12  -0.20  -0.08     0.17  -0.34  -0.11    -0.19   0.12   0.09
                     40                     41                     42
                      A                      A                      A
 Frequencies --    696.1508               776.2485               781.5441
 Red. masses --      2.1193                 3.5891                 3.6683
 Frc consts  --      0.6051                 1.2742                 1.3202
 IR Inten    --    300.8074                35.8533               197.4782
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.05   0.09    -0.03  -0.04  -0.01     0.04   0.04   0.02
     2   6     0.02   0.04   0.02     0.03   0.06   0.05    -0.04  -0.07  -0.05
     3   6     0.00   0.00   0.00     0.04  -0.01   0.01    -0.04   0.01  -0.02
     4   1    -0.04  -0.03  -0.02     0.02  -0.06  -0.02    -0.02   0.07   0.03
     5   1     0.06  -0.08   0.01     0.13  -0.12  -0.01    -0.15   0.14   0.01
     6   1    -0.08   0.01  -0.02    -0.10   0.00  -0.03     0.11   0.00   0.03
     7   6     0.01   0.02  -0.02     0.01   0.03  -0.02    -0.01  -0.04   0.02
     8   1     0.01   0.02  -0.04    -0.02  -0.02  -0.06     0.02   0.02   0.07
     9   1     0.00  -0.01   0.01    -0.03  -0.08   0.05     0.04   0.09  -0.06
    10   1     0.01   0.02  -0.05     0.00   0.06  -0.16     0.00  -0.07   0.19
    11   6    -0.05  -0.06   0.06    -0.06  -0.15  -0.04     0.07   0.18   0.05
    12   8     0.01  -0.01  -0.08    -0.10   0.10   0.02     0.13  -0.13  -0.04
    13   7     0.04   0.00  -0.08    -0.04   0.04   0.03     0.05  -0.05  -0.04
    14   1    -0.21  -0.18  -0.14    -0.02   0.03   0.03     0.00  -0.06  -0.06
    15   1     0.18   0.02   0.18     0.01   0.04   0.04     0.00  -0.04  -0.03
    16  29     0.00   0.00   0.01     0.01   0.00   0.00     0.00   0.01   0.01
    17   1    -0.01   0.05   0.01    -0.02  -0.05  -0.07    -0.02  -0.04  -0.05
    18   1     0.04  -0.02  -0.02     0.02   0.07   0.02     0.02   0.06   0.02
    19   1     0.07   0.01  -0.02    -0.11   0.00   0.04    -0.09   0.00   0.03
    20   6     0.00   0.00   0.00     0.04   0.01  -0.02     0.03   0.01  -0.01
    21   6    -0.02   0.04   0.02     0.04  -0.07  -0.05     0.03  -0.06  -0.04
    22   1     0.00  -0.01   0.00    -0.04   0.09  -0.06    -0.03   0.07  -0.05
    23   6    -0.01   0.02  -0.02     0.01  -0.04   0.02     0.01  -0.03   0.02
    24   1    -0.01   0.02  -0.04    -0.02   0.02   0.07    -0.02   0.02   0.05
    25   8     0.02   0.07  -0.03     0.14   0.02   0.04     0.11   0.02   0.03
    26   6    -0.02  -0.05   0.08    -0.04   0.04   0.02    -0.04   0.03   0.02
    27   1    -0.05  -0.07   0.01     0.15   0.15   0.01     0.12   0.11   0.00
    28   7    -0.05   0.00  -0.08    -0.05  -0.06  -0.03    -0.04  -0.04  -0.04
    29   6     0.05  -0.05   0.06    -0.07   0.19   0.04    -0.06   0.15   0.04
    30   8    -0.01  -0.01  -0.08    -0.13  -0.12  -0.03    -0.11  -0.10  -0.03
    31   1     0.21  -0.32   0.30     0.44   0.36  -0.10     0.37   0.29  -0.07
    32   1    -0.01   0.02  -0.04     0.01  -0.07   0.19     0.01  -0.05   0.15
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.05   0.01    -0.02   0.04   0.06     0.03  -0.04  -0.07
    35   1     0.05   0.03   0.15    -0.03   0.03   0.05     0.04  -0.03  -0.05
    36   8    -0.03   0.07  -0.02     0.11  -0.02  -0.03    -0.14   0.03   0.03
    37   1    -0.20  -0.31   0.28     0.36  -0.29   0.06    -0.46   0.34  -0.06
    38   1    -0.03   0.03   0.15    -0.04  -0.05  -0.06    -0.03  -0.03  -0.04
    39   1    -0.21   0.06   0.20     0.00  -0.05  -0.04    -0.02  -0.03  -0.01
    40   1     0.23  -0.21  -0.12     0.00  -0.05  -0.04     0.01  -0.06  -0.05
                     43                     44                     45
                      A                      A                      A
 Frequencies --    852.5556               853.7469               928.2772
 Red. masses --      3.1438                 3.1321                 2.4633
 Frc consts  --      1.3463                 1.3450                 1.2506
 IR Inten    --      4.0022                10.7684                 2.1807
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.13   0.10    -0.05  -0.11   0.09    -0.04   0.00  -0.09
     2   6    -0.04   0.01   0.08    -0.03   0.01   0.07    -0.04   0.00   0.03
     3   6     0.06  -0.04   0.03     0.06  -0.03   0.03     0.04  -0.03   0.02
     4   1     0.12  -0.11  -0.02     0.11  -0.10  -0.02     0.13  -0.07   0.00
     5   1     0.12  -0.10  -0.02     0.11  -0.09  -0.01     0.02  -0.01  -0.03
     6   1    -0.05   0.01  -0.03    -0.05   0.01  -0.03     0.00   0.01  -0.02
     7   6    -0.01   0.10  -0.13    -0.01   0.09  -0.11    -0.01   0.05  -0.03
     8   1     0.07   0.19  -0.25     0.06   0.16  -0.22     0.01   0.03  -0.15
     9   1     0.06   0.08  -0.10     0.05   0.07  -0.09    -0.01  -0.10   0.07
    10   1     0.05   0.02  -0.06     0.05   0.02  -0.05     0.03   0.02  -0.14
    11   6     0.06   0.14  -0.11     0.05   0.12  -0.09     0.00  -0.04   0.06
    12   8    -0.01  -0.03   0.03    -0.01  -0.03   0.03     0.04   0.00   0.01
    13   7    -0.01   0.02   0.00    -0.01   0.02  -0.01     0.01   0.00   0.00
    14   1    -0.16   0.08  -0.03    -0.14   0.04  -0.03     0.15  -0.05   0.03
    15   1     0.25  -0.02   0.03     0.22  -0.01   0.04     0.03   0.00   0.05
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.02  -0.05  -0.03     0.03   0.06   0.03    -0.26   0.19  -0.19
    18   1     0.10   0.10   0.01    -0.12  -0.12  -0.01     0.26   0.14  -0.02
    19   1    -0.05   0.00   0.03     0.05   0.00  -0.03     0.01  -0.01   0.04
    20   6     0.06   0.03  -0.03    -0.06  -0.04   0.03     0.07   0.06  -0.05
    21   6    -0.03  -0.01  -0.07     0.04   0.01   0.08    -0.08   0.00  -0.06
    22   1     0.06  -0.06   0.09    -0.06   0.07  -0.10    -0.02   0.20  -0.15
    23   6     0.00  -0.08   0.11     0.00   0.10  -0.13    -0.01  -0.09   0.06
    24   1     0.07  -0.16   0.22    -0.08   0.18  -0.26     0.03  -0.07   0.32
    25   8     0.00   0.03  -0.02     0.00  -0.04   0.02    -0.03  -0.05   0.00
    26   6    -0.06   0.11  -0.09     0.07  -0.12   0.11    -0.08   0.00   0.17
    27   1     0.11   0.09   0.01    -0.12  -0.11  -0.01     0.05   0.02   0.07
    28   7    -0.01  -0.02   0.00     0.01   0.02  -0.01     0.02   0.01  -0.01
    29   6     0.05  -0.12   0.10    -0.06   0.13  -0.11     0.00   0.07  -0.13
    30   8    -0.01   0.03  -0.03     0.01  -0.03   0.04     0.09  -0.01  -0.01
    31   1     0.04  -0.04   0.05    -0.04   0.05  -0.05    -0.26  -0.11  -0.03
    32   1     0.05  -0.02   0.05    -0.05   0.02  -0.06     0.07  -0.02   0.26
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.03   0.06   0.04    -0.02   0.05   0.03    -0.12  -0.10   0.09
    35   1    -0.24  -0.33  -0.06    -0.21  -0.28  -0.05    -0.03   0.01  -0.08
    36   8    -0.01  -0.04   0.02    -0.01  -0.03   0.02    -0.02   0.02   0.00
    37   1     0.03   0.05  -0.05     0.02   0.04  -0.04    -0.13   0.06   0.02
    38   1    -0.20   0.28   0.04     0.24  -0.32  -0.05    -0.05  -0.01   0.16
    39   1     0.23   0.01  -0.02    -0.26  -0.01   0.04     0.03  -0.01  -0.06
    40   1    -0.13  -0.07   0.03     0.15   0.06  -0.04     0.31   0.08  -0.06
                     46                     47                     48
                      A                      A                      A
 Frequencies --    931.7264               975.7039               976.6118
 Red. masses --      2.4717                 1.1828                 1.1874
 Frc consts  --      1.2642                 0.6634                 0.6672
 IR Inten    --      7.9751                 1.5413                 1.2652
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08  -0.01   0.17     0.00   0.00   0.01    -0.02  -0.01  -0.04
     2   6     0.08   0.00  -0.06    -0.01   0.00   0.00     0.02  -0.01   0.02
     3   6    -0.07   0.07  -0.04     0.00  -0.01  -0.01    -0.02   0.02   0.07
     4   1    -0.27   0.13  -0.01    -0.04   0.04   0.02     0.27  -0.24  -0.10
     5   1    -0.04   0.00   0.07    -0.02   0.01   0.03     0.08  -0.06  -0.18
     6   1    -0.02  -0.01   0.03     0.07  -0.04   0.03    -0.37   0.24  -0.18
     7   6     0.02  -0.10   0.05    -0.01   0.01   0.01     0.04  -0.05  -0.04
     8   1    -0.02  -0.08   0.32     0.01   0.02  -0.08    -0.07  -0.10   0.38
     9   1     0.02   0.21  -0.15     0.02  -0.06   0.06    -0.08   0.31  -0.30
    10   1    -0.06  -0.03   0.27     0.02  -0.02  -0.02    -0.12   0.13   0.08
    11   6     0.00   0.07  -0.13     0.00   0.00   0.00     0.00  -0.01   0.02
    12   8    -0.09  -0.01  -0.01     0.00   0.00   0.00     0.02   0.00   0.00
    13   7    -0.03   0.00  -0.01     0.00   0.00   0.00     0.00   0.01   0.00
    14   1    -0.29   0.07  -0.06    -0.02   0.00   0.00     0.08  -0.01   0.02
    15   1    -0.03   0.00  -0.05     0.00   0.00  -0.01    -0.01   0.01   0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.13   0.10  -0.10     0.19   0.24  -0.22     0.04   0.04  -0.04
    18   1     0.13   0.07  -0.01    -0.26  -0.25  -0.08    -0.06  -0.05  -0.02
    19   1     0.01   0.00   0.02     0.36   0.24  -0.20     0.07   0.05  -0.04
    20   6     0.03   0.03  -0.02     0.02   0.02   0.07     0.00   0.00   0.01
    21   6    -0.04   0.00  -0.03    -0.02  -0.01   0.02     0.00   0.00   0.00
    22   1    -0.01   0.10  -0.08     0.06   0.30  -0.31     0.01   0.06  -0.06
    23   6    -0.01  -0.05   0.03    -0.04  -0.05  -0.04    -0.01  -0.01  -0.01
    24   1     0.01  -0.03   0.17     0.08  -0.09   0.38     0.01  -0.02   0.07
    25   8    -0.02  -0.02   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    26   6    -0.04   0.00   0.09     0.02  -0.02  -0.04     0.00   0.00  -0.01
    27   1     0.02   0.00   0.03    -0.09  -0.08  -0.18    -0.02  -0.01  -0.04
    28   7     0.01   0.00  -0.01     0.00   0.01   0.00     0.00   0.00   0.00
    29   6     0.00   0.03  -0.06     0.00  -0.01   0.02     0.00   0.00   0.00
    30   8     0.04  -0.01   0.00    -0.02   0.00   0.00     0.00   0.00   0.00
    31   1    -0.13  -0.05  -0.02     0.05   0.02   0.01     0.01   0.00   0.00
    32   1     0.04  -0.01   0.13     0.11   0.13   0.08     0.02   0.03   0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.25   0.21  -0.19     0.04  -0.05   0.04    -0.20   0.24  -0.20
    35   1     0.05  -0.02   0.16     0.01   0.01   0.01    -0.06  -0.03  -0.05
    36   8     0.03  -0.05   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    37   1     0.26  -0.11  -0.04     0.01   0.00   0.00    -0.05   0.02   0.01
    38   1    -0.02  -0.01   0.08     0.07  -0.03  -0.04     0.01   0.00  -0.01
    39   1     0.01   0.00  -0.02     0.01   0.01   0.02     0.01   0.00   0.00
    40   1     0.15   0.03  -0.03    -0.07  -0.01   0.02    -0.01   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1005.7710              1008.0615              1010.0743
 Red. masses --      1.8404                 1.5347                 1.6377
 Frc consts  --      1.0969                 0.9189                 0.9845
 IR Inten    --     15.3839                 2.7380                 1.9591
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.11   0.06     0.02   0.05   0.04     0.02   0.05   0.00
     2   6    -0.06  -0.05   0.05    -0.01  -0.04   0.04    -0.09   0.04  -0.03
     3   6    -0.04  -0.08   0.04    -0.05  -0.04   0.02     0.11  -0.02   0.02
     4   1     0.42  -0.10   0.05     0.25  -0.03   0.04    -0.01  -0.11  -0.04
     5   1    -0.31   0.30  -0.12    -0.26   0.23  -0.07     0.28  -0.23   0.02
     6   1     0.14   0.11  -0.06     0.11   0.07  -0.03    -0.09  -0.05  -0.01
     7   6     0.00   0.04  -0.06     0.02   0.03  -0.04    -0.09  -0.05   0.01
     8   1     0.00   0.03  -0.05    -0.03  -0.04   0.01     0.13   0.24  -0.15
     9   1    -0.01   0.06  -0.07    -0.05   0.01  -0.04     0.17   0.08  -0.02
    10   1    -0.01   0.05  -0.06    -0.02   0.10  -0.14     0.06  -0.29   0.46
    11   6    -0.01  -0.01  -0.02    -0.01   0.00  -0.01    -0.01  -0.01   0.00
    12   8    -0.04   0.00  -0.02    -0.02   0.00  -0.01    -0.01   0.00  -0.01
    13   7     0.06  -0.03  -0.01     0.03  -0.02  -0.01     0.02  -0.01   0.00
    14   1    -0.07  -0.06  -0.04    -0.04  -0.02  -0.02     0.01  -0.05  -0.01
    15   1    -0.15  -0.01  -0.06    -0.06  -0.01  -0.03    -0.10   0.01  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.05   0.03  -0.05    -0.13  -0.12   0.12    -0.07  -0.11   0.08
    18   1     0.32   0.08  -0.05    -0.28   0.00   0.07     0.09   0.09   0.01
    19   1     0.11  -0.09   0.05    -0.15   0.10  -0.03    -0.02   0.01   0.02
    20   6    -0.04   0.06  -0.03     0.10  -0.04   0.01     0.06   0.03  -0.02
    21   6    -0.04   0.04  -0.04    -0.02  -0.06   0.05    -0.07  -0.02   0.01
    22   1    -0.02  -0.03   0.06     0.12  -0.01  -0.03     0.11  -0.06   0.03
    23   6     0.01  -0.03   0.05    -0.06   0.05  -0.05    -0.06   0.02   0.00
    24   1    -0.02   0.00   0.02     0.09  -0.13   0.07     0.09  -0.15   0.11
    25   8     0.01   0.01   0.01    -0.01  -0.01   0.00     0.01   0.00   0.00
    26   6     0.03  -0.08  -0.04    -0.01   0.03   0.04     0.03  -0.06  -0.01
    27   1    -0.26  -0.25   0.11     0.38   0.35  -0.11     0.10   0.08   0.01
    28   7     0.04   0.03   0.00    -0.02  -0.02   0.00     0.03   0.01   0.00
    29   6    -0.01   0.00   0.01     0.00   0.00  -0.02    -0.01   0.01   0.00
    30   8    -0.03   0.00   0.01     0.02   0.00  -0.01    -0.02   0.00   0.01
    31   1     0.08   0.04   0.01    -0.05  -0.03  -0.01     0.05   0.02   0.01
    32   1    -0.01  -0.07   0.10     0.03   0.21  -0.35     0.02   0.16  -0.29
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.06  -0.01   0.04     0.08  -0.05   0.06    -0.15   0.17  -0.13
    35   1     0.08   0.18   0.13     0.04   0.08   0.07     0.06   0.10   0.04
    36   8     0.02  -0.02  -0.01     0.01  -0.01  -0.01     0.00   0.00   0.00
    37   1     0.12  -0.06  -0.02     0.06  -0.03  -0.01     0.04  -0.02  -0.01
    38   1     0.05  -0.13  -0.08    -0.02   0.05   0.06     0.06  -0.11  -0.05
    39   1    -0.11   0.01   0.05     0.03  -0.02  -0.02    -0.09   0.00   0.02
    40   1    -0.07   0.04   0.03     0.05  -0.01  -0.02    -0.01   0.04   0.01
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1011.6331              1104.2783              1109.2977
 Red. masses --      2.0007                 2.7606                 2.6605
 Frc consts  --      1.2064                 1.9834                 1.9289
 IR Inten    --      2.7842               168.7438                25.6524
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.08   0.03     0.17  -0.07  -0.02     0.21  -0.09  -0.03
     2   6    -0.08   0.01   0.00    -0.02  -0.02  -0.03    -0.03  -0.03  -0.04
     3   6     0.05  -0.05   0.03    -0.01  -0.01   0.03    -0.01  -0.01   0.04
     4   1     0.19  -0.11   0.00     0.13  -0.09  -0.01     0.15  -0.12  -0.02
     5   1     0.04  -0.01  -0.04    -0.03   0.02  -0.07    -0.01   0.01  -0.09
     6   1     0.01   0.02  -0.03    -0.08   0.07  -0.05    -0.12   0.09  -0.06
     7   6    -0.06  -0.02  -0.02    -0.01   0.02   0.01    -0.01   0.02   0.01
     8   1     0.09   0.18  -0.13     0.00   0.01  -0.08    -0.01   0.00  -0.09
     9   1     0.11   0.08  -0.05     0.00  -0.07   0.06    -0.01  -0.10   0.09
    10   1     0.04  -0.17   0.29     0.03  -0.03  -0.04     0.04  -0.03  -0.07
    11   6    -0.01  -0.01  -0.01     0.00   0.01  -0.01     0.01   0.01  -0.02
    12   8    -0.03   0.00  -0.01     0.00  -0.01  -0.01     0.00  -0.01   0.00
    13   7     0.04  -0.02  -0.01    -0.11   0.07   0.01    -0.14   0.09   0.02
    14   1    -0.02  -0.05  -0.02    -0.07   0.14   0.04    -0.12   0.17   0.04
    15   1    -0.12   0.00  -0.03     0.04   0.05   0.02     0.04   0.06   0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.06   0.13  -0.08    -0.26   0.16  -0.03     0.23  -0.14   0.02
    18   1    -0.29  -0.16   0.02     0.18   0.13   0.01    -0.11  -0.10  -0.02
    19   1    -0.04   0.03  -0.04    -0.10  -0.09   0.07     0.10   0.07  -0.05
    20   6    -0.06  -0.07   0.05    -0.01   0.02  -0.04     0.01  -0.01   0.03
    21   6     0.11   0.01   0.01    -0.03   0.03   0.04     0.02  -0.03  -0.04
    22   1    -0.14   0.09  -0.06    -0.01   0.09  -0.09     0.02  -0.08   0.08
    23   6     0.08  -0.02  -0.03    -0.01  -0.02  -0.01     0.00   0.02   0.01
    24   1    -0.12   0.21  -0.17     0.00   0.00   0.09     0.01  -0.02  -0.07
    25   8    -0.02  -0.01  -0.01    -0.03  -0.02  -0.02     0.02   0.01   0.01
    26   6    -0.06   0.12   0.04     0.22   0.09   0.02    -0.16  -0.07  -0.02
    27   1     0.00   0.03  -0.07    -0.03  -0.02   0.10    -0.01  -0.01  -0.07
    28   7    -0.06  -0.03  -0.01    -0.14  -0.09  -0.01     0.10   0.07   0.01
    29   6     0.02  -0.01  -0.02     0.00  -0.01   0.02     0.00   0.01  -0.01
    30   8     0.04   0.00  -0.02     0.00   0.01   0.01     0.00  -0.01   0.00
    31   1    -0.12  -0.06  -0.01     0.06   0.02  -0.02    -0.04  -0.01   0.01
    32   1    -0.03  -0.20   0.36     0.04   0.04   0.05    -0.03  -0.02  -0.07
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.07   0.11  -0.07    -0.18  -0.13   0.03    -0.25  -0.18   0.04
    35   1     0.09   0.15   0.09     0.39   0.01   0.01     0.50   0.01   0.02
    36   8     0.01  -0.01  -0.01    -0.03   0.02   0.01    -0.03   0.02   0.02
    37   1     0.08  -0.04  -0.01     0.05  -0.02   0.01     0.06  -0.02   0.01
    38   1    -0.12   0.22   0.12     0.53   0.00  -0.03    -0.40  -0.01   0.01
    39   1     0.17  -0.01  -0.05     0.08  -0.06  -0.03    -0.03   0.04   0.00
    40   1     0.04  -0.08  -0.03    -0.12  -0.19  -0.02     0.14   0.14   0.01
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1151.7763              1154.2373              1157.6666
 Red. masses --      1.8438                 1.9873                 1.4626
 Frc consts  --      1.4411                 1.5599                 1.1549
 IR Inten    --    132.6947                31.8808               229.0034
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.00   0.02     0.08   0.00  -0.03    -0.05  -0.01   0.01
     2   6    -0.06   0.02  -0.09     0.08  -0.05   0.10    -0.04   0.10  -0.04
     3   6     0.04  -0.01   0.02    -0.05   0.03  -0.02     0.01  -0.07   0.00
     4   1     0.05  -0.08  -0.03    -0.11   0.08   0.01     0.17   0.00   0.05
     5   1     0.11  -0.08  -0.03    -0.07   0.05   0.04    -0.12   0.11  -0.01
     6   1    -0.03   0.00  -0.01    -0.04   0.01   0.01     0.21  -0.02   0.01
     7   6     0.04   0.01   0.06    -0.05   0.00  -0.08     0.01  -0.03   0.04
     8   1    -0.07  -0.16   0.07     0.08   0.19  -0.11    -0.02  -0.06   0.11
     9   1    -0.12  -0.14   0.13     0.14   0.15  -0.15    -0.04  -0.02   0.03
    10   1    -0.01   0.11  -0.23     0.03  -0.13   0.23    -0.03   0.03   0.02
    11   6     0.01   0.04  -0.02    -0.01  -0.04   0.02     0.01   0.01  -0.01
    12   8     0.00   0.00   0.01     0.01   0.00  -0.01     0.00   0.00   0.00
    13   7     0.05  -0.01   0.02    -0.04   0.02  -0.01    -0.03  -0.02  -0.02
    14   1    -0.29   0.04  -0.06     0.20  -0.06   0.04     0.21   0.10   0.04
    15   1    -0.01  -0.03  -0.12    -0.13   0.05   0.07     0.42  -0.06   0.12
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.26  -0.04   0.13    -0.10  -0.18   0.16     0.17  -0.20   0.07
    18   1     0.08   0.08   0.02     0.16   0.05  -0.03     0.13  -0.03  -0.06
    19   1     0.01   0.01   0.01     0.15   0.03  -0.01     0.20   0.02  -0.01
    20   6     0.05   0.02  -0.02     0.04   0.06  -0.01    -0.01   0.06   0.01
    21   6    -0.07  -0.04   0.11    -0.07  -0.09   0.09     0.00  -0.08   0.00
    22   1    -0.15   0.16  -0.16    -0.12   0.10  -0.11     0.02  -0.04   0.03
    23   6     0.05  -0.01  -0.08     0.04   0.01  -0.08    -0.01   0.03  -0.01
    24   1    -0.10   0.19  -0.11    -0.07   0.15  -0.14     0.01  -0.02  -0.06
    25   8     0.02   0.02   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    26   6    -0.09  -0.01  -0.03    -0.09   0.00  -0.02    -0.01   0.01   0.01
    27   1     0.10   0.08   0.03    -0.02  -0.03   0.03    -0.15  -0.14   0.01
    28   7     0.05   0.02  -0.01     0.01   0.02   0.01    -0.06   0.01   0.03
    29   6     0.01  -0.04   0.02     0.01  -0.03   0.02     0.00   0.01   0.00
    30   8    -0.01   0.00  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    31   1    -0.04  -0.01   0.00    -0.03   0.00   0.00     0.00   0.00   0.00
    32   1    -0.01  -0.12   0.25    -0.03  -0.10   0.14    -0.03   0.02  -0.11
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.25  -0.02  -0.08     0.23  -0.06   0.13     0.07   0.23  -0.12
    35   1     0.20   0.10   0.07    -0.26  -0.12  -0.09     0.17   0.04   0.02
    36   8     0.01  -0.01   0.00    -0.01   0.02   0.00     0.00   0.00   0.00
    37   1    -0.03   0.00   0.00     0.03   0.00   0.00    -0.01   0.00   0.00
    38   1     0.24  -0.12  -0.08     0.26  -0.10  -0.07     0.09   0.02   0.02
    39   1     0.09   0.06   0.10     0.36   0.07  -0.04     0.39   0.03  -0.15
    40   1    -0.26  -0.06   0.05     0.03  -0.09   0.01     0.31  -0.07  -0.05
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1168.5476              1220.4920              1230.9877
 Red. masses --      1.4213                 1.4360                 1.4222
 Frc consts  --      1.1435                 1.2603                 1.2698
 IR Inten    --     19.6212                85.4944                30.9893
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.02  -0.02    -0.01   0.04   0.06    -0.01   0.04   0.04
     2   6     0.01   0.09   0.02    -0.01  -0.08  -0.03     0.01  -0.06  -0.02
     3   6    -0.01  -0.06  -0.01     0.01   0.05   0.02     0.00   0.04   0.02
     4   1     0.13   0.04   0.07    -0.07  -0.06  -0.06    -0.04  -0.06  -0.04
     5   1    -0.18   0.15   0.01     0.13  -0.10  -0.02     0.09  -0.06  -0.03
     6   1     0.21  -0.01   0.01    -0.18   0.03  -0.01    -0.16   0.04  -0.02
     7   6    -0.02  -0.03   0.00     0.01   0.03   0.01     0.00   0.02   0.01
     8   1     0.03   0.05   0.05    -0.02  -0.04  -0.06    -0.01  -0.01  -0.07
     9   1     0.04   0.06  -0.05    -0.03  -0.06   0.06     0.00  -0.05   0.05
    10   1    -0.02  -0.05   0.16     0.03   0.02  -0.11     0.03  -0.01  -0.06
    11   6     0.00  -0.02   0.01     0.01   0.03  -0.02     0.00   0.02  -0.01
    12   8     0.00   0.00   0.00    -0.02  -0.01  -0.01    -0.02   0.00  -0.01
    13   7    -0.06   0.00  -0.02    -0.03  -0.03  -0.04    -0.04  -0.02  -0.04
    14   1     0.29   0.09   0.07     0.49  -0.06   0.07     0.45  -0.01   0.08
    15   1     0.38  -0.04   0.15     0.14   0.00   0.19     0.22  -0.02   0.18
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.21   0.17  -0.03    -0.02   0.12  -0.02    -0.05  -0.14   0.03
    18   1    -0.10   0.05   0.06    -0.06   0.05   0.05     0.05  -0.07  -0.05
    19   1    -0.18  -0.01   0.01    -0.16  -0.03   0.02     0.19   0.06  -0.04
    20   6     0.02  -0.05  -0.01     0.01  -0.04  -0.02     0.00   0.05   0.03
    21   6    -0.02   0.07   0.03    -0.01   0.06   0.02    -0.01  -0.07  -0.02
    22   1    -0.05   0.08  -0.07    -0.02   0.05  -0.05     0.00  -0.05   0.05
    23   6     0.02  -0.03  -0.01     0.01  -0.02  -0.01     0.01   0.02   0.00
    24   1    -0.04   0.07   0.03    -0.02   0.03   0.05     0.00   0.00  -0.09
    25   8     0.01   0.01   0.00     0.00   0.01   0.00    -0.01  -0.01  -0.01
    26   6    -0.01  -0.02  -0.03     0.00  -0.04  -0.05     0.01   0.05   0.05
    27   1     0.16   0.14   0.00     0.10   0.08   0.02    -0.10  -0.08  -0.03
    28   7     0.06   0.00  -0.02    -0.03   0.03   0.04     0.04  -0.04  -0.04
    29   6     0.00  -0.02   0.01     0.01  -0.03   0.02     0.00   0.03  -0.01
    30   8     0.00   0.00   0.00    -0.01   0.01   0.00     0.02   0.00  -0.01
    31   1     0.00   0.01   0.00     0.06   0.04   0.01    -0.04  -0.02  -0.01
    32   1     0.02  -0.05   0.17     0.03  -0.01   0.09    -0.04  -0.02  -0.06
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.20   0.22  -0.05    -0.02  -0.13   0.02     0.04  -0.10   0.01
    35   1     0.08  -0.07  -0.07    -0.05   0.23   0.24    -0.02   0.18   0.18
    36   8    -0.01   0.01   0.00     0.00  -0.01  -0.01     0.01  -0.01   0.00
    37   1     0.00   0.00   0.00     0.06  -0.03  -0.01     0.04  -0.02  -0.01
    38   1    -0.05  -0.09  -0.09    -0.05  -0.22  -0.21     0.02   0.22   0.19
    39   1    -0.32  -0.02   0.13     0.11  -0.02  -0.17    -0.26  -0.01   0.20
    40   1    -0.25   0.08   0.05     0.44   0.06  -0.06    -0.48  -0.01   0.07
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1249.1568              1250.8632              1263.5451
 Red. masses --      1.8871                 1.8379                 1.5862
 Frc consts  --      1.7349                 1.6943                 1.4921
 IR Inten    --     23.2818                65.5598                49.1445
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.02   0.00     0.04  -0.01   0.01     0.00  -0.02   0.00
     2   6     0.11  -0.02  -0.07    -0.11   0.01   0.07     0.02   0.01  -0.02
     3   6    -0.04   0.01   0.07     0.04   0.00  -0.06    -0.01  -0.01   0.01
     4   1     0.14  -0.12  -0.02    -0.16   0.11   0.01     0.05  -0.02   0.00
     5   1    -0.05   0.05  -0.14     0.07  -0.07   0.14    -0.03   0.03  -0.03
     6   1    -0.18   0.19  -0.10     0.14  -0.19   0.10     0.01   0.03  -0.02
     7   6    -0.06   0.02   0.03     0.06  -0.02  -0.04    -0.01   0.01   0.02
     8   1     0.04   0.10  -0.20    -0.03  -0.10   0.19     0.00   0.00  -0.03
     9   1     0.11  -0.13   0.16    -0.11   0.13  -0.17     0.01  -0.05   0.06
    10   1     0.09  -0.16   0.06    -0.09   0.16  -0.06     0.02  -0.03  -0.01
    11   6    -0.02   0.02   0.03     0.02  -0.01  -0.03     0.01  -0.01  -0.01
    12   8    -0.03   0.01  -0.01     0.02  -0.01   0.01     0.01   0.00   0.00
    13   7     0.00  -0.02   0.00    -0.01   0.01  -0.01     0.01   0.01   0.00
    14   1    -0.11   0.08  -0.01     0.21  -0.05   0.03    -0.01  -0.04  -0.01
    15   1     0.18  -0.06  -0.02    -0.08   0.04   0.06    -0.11   0.02  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.18   0.03   0.05     0.17  -0.01   0.08     0.09  -0.24   0.26
    18   1     0.13   0.11   0.01     0.15   0.11   0.00     0.18   0.08  -0.02
    19   1    -0.16  -0.18   0.11    -0.13  -0.18   0.11     0.02  -0.11   0.07
    20   6    -0.04  -0.02  -0.06    -0.04  -0.01  -0.06    -0.03   0.03  -0.04
    21   6     0.11   0.03   0.06     0.11   0.01   0.07     0.05  -0.03   0.09
    22   1     0.10   0.11  -0.15     0.10   0.13  -0.17     0.03   0.20  -0.24
    23   6    -0.06  -0.02  -0.03    -0.06  -0.03  -0.03    -0.03  -0.04  -0.06
    24   1     0.04  -0.10   0.20     0.04  -0.09   0.19    -0.02   0.01   0.12
    25   8     0.06   0.03   0.00     0.06   0.02   0.00    -0.09  -0.04   0.00
    26   6    -0.04  -0.02   0.01    -0.04  -0.01   0.01     0.00   0.07  -0.02
    27   1    -0.04  -0.04   0.14    -0.06  -0.06   0.14    -0.09  -0.08   0.12
    28   7     0.00   0.02  -0.01     0.01   0.01  -0.01     0.02  -0.02   0.01
    29   6    -0.02  -0.02  -0.03    -0.02  -0.01  -0.03     0.03   0.02   0.04
    30   8    -0.03  -0.01   0.01    -0.02  -0.01   0.01     0.06   0.01  -0.02
    31   1    -0.26  -0.11   0.00    -0.24  -0.11   0.00     0.39   0.17   0.01
    32   1     0.08   0.15  -0.07     0.08   0.15  -0.06     0.09   0.09   0.05
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.19  -0.01  -0.07    -0.17  -0.02   0.09     0.02   0.06  -0.07
    35   1     0.03  -0.07  -0.10    -0.01   0.11   0.13    -0.10  -0.03   0.00
    36   8     0.06  -0.02   0.00    -0.05   0.02   0.00    -0.02   0.01   0.00
    37   1    -0.23   0.10   0.01     0.23  -0.10  -0.01     0.06  -0.03   0.00
    38   1     0.06   0.10   0.13     0.02   0.13   0.13    -0.41   0.03  -0.10
    39   1     0.19   0.07   0.04     0.09   0.05   0.06    -0.35  -0.09  -0.02
    40   1    -0.16  -0.09   0.02    -0.21  -0.06   0.03     0.16   0.16  -0.02
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1267.1425              1286.7163              1290.4323
 Red. masses --      1.5964                 1.5581                 1.4931
 Frc consts  --      1.5102                 1.5199                 1.4649
 IR Inten    --    125.6388                95.9240                72.7529
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.06  -0.02    -0.05   0.05  -0.02    -0.07   0.06  -0.03
     2   6    -0.04  -0.03   0.08     0.02  -0.03   0.01     0.03  -0.03   0.02
     3   6     0.02   0.03  -0.03     0.00   0.02   0.01     0.00   0.03   0.01
     4   1    -0.15   0.07  -0.01    -0.03  -0.02  -0.02    -0.03  -0.02  -0.02
     5   1     0.08  -0.07   0.10     0.03  -0.02   0.00     0.04  -0.02   0.00
     6   1    -0.02  -0.09   0.05    -0.09   0.02  -0.01    -0.10   0.03  -0.01
     7   6     0.02  -0.03  -0.06    -0.01  -0.01  -0.01    -0.02  -0.01  -0.02
     8   1     0.02   0.02   0.10     0.02   0.04  -0.03     0.03   0.06  -0.03
     9   1    -0.03   0.18  -0.21     0.02   0.05  -0.05     0.03   0.07  -0.06
    10   1    -0.08   0.07   0.06    -0.01  -0.02   0.03    -0.01  -0.02   0.05
    11   6    -0.03   0.03   0.04     0.01  -0.02  -0.01     0.01  -0.02  -0.01
    12   8    -0.07   0.01  -0.03     0.05   0.00   0.02     0.05   0.00   0.02
    13   7    -0.02  -0.02   0.00     0.00  -0.02   0.01     0.01  -0.03   0.02
    14   1    -0.16   0.15  -0.01    -0.16   0.12  -0.01    -0.29   0.16  -0.03
    15   1     0.33  -0.08  -0.02     0.28  -0.08  -0.04     0.32  -0.10  -0.07
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02  -0.05   0.05     0.14   0.11  -0.09    -0.11  -0.09   0.08
    18   1     0.03   0.02   0.00    -0.03   0.02   0.02     0.02  -0.02  -0.01
    19   1     0.00  -0.02   0.01    -0.10  -0.03   0.02     0.08   0.03  -0.01
    20   6     0.00   0.01  -0.01     0.00  -0.03  -0.01     0.00   0.02   0.01
    21   6     0.01  -0.01   0.02     0.02   0.03  -0.01    -0.02  -0.02   0.01
    22   1     0.00   0.04  -0.05     0.02  -0.04   0.04    -0.02   0.04  -0.04
    23   6     0.00  -0.01  -0.01    -0.01   0.01   0.01     0.01  -0.01  -0.01
    24   1     0.00   0.01   0.02     0.03  -0.04   0.04    -0.02   0.04  -0.03
    25   8    -0.03  -0.01   0.00    -0.09  -0.03   0.01     0.06   0.02  -0.01
    26   6     0.00   0.01   0.00    -0.06  -0.06   0.02     0.05   0.05  -0.02
    27   1    -0.01  -0.01   0.02     0.04   0.02   0.01    -0.03  -0.02   0.00
    28   7     0.00   0.00   0.00     0.00   0.03  -0.02    -0.01  -0.02   0.02
    29   6     0.01   0.01   0.01     0.02   0.03   0.02    -0.01  -0.02  -0.01
    30   8     0.02   0.00  -0.01     0.06   0.00  -0.02    -0.05   0.00   0.02
    31   1     0.12   0.05   0.00     0.48   0.22   0.02    -0.34  -0.15  -0.02
    32   1     0.02   0.01   0.01    -0.01   0.02  -0.03     0.01  -0.01   0.03
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.07  -0.24   0.24     0.12  -0.10   0.08     0.15  -0.14   0.12
    35   1     0.41   0.04  -0.10     0.19   0.08  -0.03     0.28   0.08  -0.07
    36   8     0.11  -0.04   0.00    -0.07   0.02  -0.01    -0.07   0.02  -0.01
    37   1    -0.48   0.21   0.02     0.36  -0.16  -0.02     0.40  -0.18  -0.03
    38   1    -0.09  -0.01  -0.03     0.21  -0.05   0.07    -0.20   0.02  -0.07
    39   1    -0.07  -0.02  -0.01     0.31   0.11   0.06    -0.25  -0.09  -0.06
    40   1     0.05   0.03  -0.01    -0.23  -0.14   0.03     0.23   0.12  -0.03
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1348.0786              1348.6947              1412.0255
 Red. masses --      1.6190                 1.6107                 1.2845
 Frc consts  --      1.7335                 1.7262                 1.5089
 IR Inten    --      9.1387                 2.7360                11.1894
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.07   0.02     0.08   0.10   0.03     0.00   0.00   0.00
     2   6    -0.06  -0.04  -0.01    -0.08  -0.06  -0.01    -0.01   0.00   0.00
     3   6     0.02   0.01   0.00     0.03   0.01   0.00     0.00   0.00   0.00
     4   1    -0.05  -0.02  -0.03    -0.07  -0.03  -0.03     0.01  -0.01   0.00
     5   1     0.03  -0.02   0.01     0.04  -0.02   0.01     0.01  -0.01   0.00
     6   1    -0.03  -0.03   0.02    -0.04  -0.05   0.02     0.00   0.00   0.00
     7   6     0.02   0.02   0.02     0.03   0.03   0.02     0.00   0.00   0.00
     8   1    -0.03  -0.07  -0.03    -0.05  -0.10  -0.04     0.00   0.00   0.01
     9   1    -0.08  -0.05   0.05    -0.11  -0.07   0.06     0.00   0.00   0.00
    10   1     0.01   0.05  -0.07     0.01   0.06  -0.10     0.00   0.00   0.00
    11   6    -0.02  -0.02   0.04    -0.03  -0.03   0.05     0.00   0.00   0.00
    12   8     0.00   0.00  -0.01     0.00   0.01  -0.01     0.00   0.00   0.00
    13   7    -0.02  -0.01   0.00    -0.02  -0.02   0.00     0.00   0.00   0.00
    14   1    -0.05   0.09   0.00    -0.10   0.13   0.00     0.00  -0.01   0.00
    15   1     0.15  -0.04   0.02     0.21  -0.05   0.03    -0.02   0.01   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.04  -0.22   0.22    -0.03   0.16  -0.16     0.76   0.21  -0.25
    18   1    -0.07   0.02   0.03     0.05  -0.02  -0.02     0.11   0.17   0.07
    19   1    -0.04   0.05  -0.02     0.03  -0.04   0.02    -0.05  -0.03  -0.03
    20   6     0.03  -0.01   0.01    -0.02   0.01   0.00     0.00  -0.04  -0.05
    21   6    -0.08   0.06   0.01     0.06  -0.04  -0.01    -0.11  -0.04   0.06
    22   1    -0.11   0.07  -0.07     0.08  -0.05   0.05    -0.09   0.01   0.03
    23   6     0.03  -0.03  -0.02    -0.02   0.02   0.02     0.03   0.01   0.00
    24   1    -0.05   0.10   0.04     0.04  -0.07  -0.03    -0.03   0.07  -0.07
    25   8     0.01   0.01   0.02    -0.01  -0.01  -0.01     0.00  -0.01  -0.01
    26   6     0.09  -0.09  -0.03    -0.06   0.07   0.02    -0.01   0.03  -0.02
    27   1     0.04   0.02  -0.01    -0.03  -0.01   0.01     0.16   0.13   0.07
    28   7    -0.02   0.02   0.00     0.02  -0.01   0.00     0.01  -0.02   0.02
    29   6    -0.03   0.02  -0.05     0.02  -0.02   0.04     0.00   0.02   0.01
    30   8     0.00   0.00   0.01     0.00   0.00  -0.01     0.00   0.00   0.00
    31   1     0.09   0.04   0.02    -0.07  -0.03  -0.01    -0.07  -0.04  -0.01
    32   1     0.02  -0.06   0.11    -0.01   0.04  -0.08    -0.04  -0.06  -0.05
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.04   0.15  -0.14     0.06   0.21  -0.19     0.04  -0.02   0.02
    35   1    -0.19  -0.30  -0.28    -0.25  -0.42  -0.39     0.02  -0.02  -0.02
    36   8     0.01   0.00  -0.01     0.01  -0.01  -0.02     0.00   0.00   0.00
    37   1     0.07  -0.03  -0.02     0.10  -0.04  -0.02     0.00   0.00   0.00
    38   1    -0.30   0.42   0.36     0.21  -0.30  -0.27     0.18   0.19   0.13
    39   1     0.18   0.04  -0.04    -0.14  -0.03   0.02    -0.21  -0.07   0.01
    40   1    -0.05  -0.11   0.01     0.05   0.08  -0.01     0.10   0.10   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1415.5938              1420.7542              1422.5667
 Red. masses --      1.3057                 1.4132                 1.4001
 Frc consts  --      1.5416                 1.6807                 1.6694
 IR Inten    --      8.4120                13.3049                19.7803
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.03   0.02     0.00   0.00   0.00    -0.03  -0.03  -0.04
     2   6    -0.11   0.06  -0.06     0.00   0.00   0.00    -0.04  -0.11   0.08
     3   6     0.00   0.03   0.06     0.00   0.00   0.00     0.00   0.04  -0.02
     4   1     0.13  -0.17  -0.07     0.00   0.00   0.00    -0.04  -0.03  -0.05
     5   1     0.16  -0.13  -0.10     0.00   0.00   0.00     0.04  -0.04   0.09
     6   1    -0.03   0.05   0.03     0.00   0.00   0.00    -0.05  -0.10   0.07
     7   6     0.03  -0.02  -0.01     0.00   0.00   0.00     0.00   0.04   0.03
     8   1    -0.02  -0.07   0.10     0.00   0.00   0.00     0.00  -0.01  -0.21
     9   1    -0.09  -0.02  -0.03     0.00   0.00   0.00    -0.02   0.05   0.01
    10   1    -0.05   0.05   0.09     0.00   0.00   0.00     0.04   0.02  -0.19
    11   6     0.00  -0.02  -0.01     0.00   0.00   0.00     0.03  -0.05  -0.06
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    13   7     0.01   0.02  -0.01     0.00   0.00   0.00     0.00   0.02   0.00
    14   1     0.10  -0.09  -0.01     0.00   0.00   0.00     0.00  -0.06  -0.01
    15   1    -0.21   0.06  -0.01     0.00   0.00   0.00    -0.10   0.03  -0.05
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.05  -0.02   0.02    -0.32   0.56  -0.41    -0.01   0.01  -0.01
    18   1    -0.01  -0.01   0.00     0.05   0.01  -0.04     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.06  -0.10   0.07     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.03  -0.03     0.00   0.00   0.00
    21   6     0.01   0.00   0.00     0.02  -0.11   0.09     0.00   0.00   0.00
    22   1     0.01   0.00   0.00     0.01   0.06   0.01     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.01   0.04   0.03     0.00   0.00   0.00
    24   1     0.00   0.00   0.01    -0.01   0.00  -0.23     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.01   0.02   0.02     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.03  -0.03  -0.04     0.00   0.00   0.00
    27   1    -0.01  -0.01  -0.01    -0.01  -0.02   0.11     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.02   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00    -0.03  -0.04  -0.05     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    31   1     0.01   0.00   0.00     0.19   0.09   0.03     0.00   0.00   0.00
    32   1     0.00   0.00   0.01    -0.05   0.00  -0.20     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.72  -0.29   0.29     0.00  -0.01   0.01     0.43   0.54  -0.35
    35   1     0.11  -0.19  -0.14    -0.01   0.00   0.00     0.37   0.15   0.07
    36   8     0.00   0.01   0.01     0.00   0.00   0.00    -0.01   0.02   0.03
    37   1    -0.06   0.03   0.01     0.00   0.00   0.00    -0.22   0.11   0.04
    38   1     0.00   0.00   0.00    -0.40   0.16   0.08    -0.01   0.00   0.00
    39   1     0.01   0.00   0.00     0.08   0.02  -0.04     0.00   0.00   0.00
    40   1    -0.01   0.00   0.00     0.00  -0.06   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1438.2219              1440.6502              1464.4223
 Red. masses --      1.4159                 1.4086                 1.2653
 Frc consts  --      1.7256                 1.7224                 1.5987
 IR Inten    --     15.6313                71.4440                14.3191
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.00  -0.04    -0.06  -0.01   0.05     0.00   0.00   0.00
     2   6    -0.03   0.01  -0.02     0.03  -0.01   0.02     0.00   0.00   0.00
     3   6     0.00   0.00   0.01     0.00   0.00  -0.01    -0.01   0.00   0.00
     4   1    -0.01  -0.04  -0.02     0.01   0.04   0.02     0.03  -0.01  -0.01
     5   1     0.02  -0.01  -0.06    -0.02   0.01   0.06     0.01  -0.02   0.00
     6   1     0.01   0.01   0.00    -0.01  -0.01   0.00     0.02  -0.01   0.01
     7   6     0.01  -0.01   0.01    -0.01   0.01  -0.01     0.00   0.00   0.00
     8   1     0.00  -0.02  -0.01     0.00   0.02   0.01    -0.01  -0.01   0.01
     9   1    -0.04   0.02  -0.02     0.04  -0.02   0.02     0.00  -0.01   0.01
    10   1    -0.02   0.02   0.00     0.02  -0.02   0.00     0.00  -0.01   0.01
    11   6     0.03  -0.05  -0.06    -0.04   0.05   0.06     0.00   0.00   0.00
    12   8    -0.01   0.01   0.00     0.01  -0.01  -0.01     0.00   0.00   0.00
    13   7     0.00  -0.03   0.03     0.00   0.03  -0.03     0.00   0.00   0.00
    14   1    -0.19   0.13   0.00     0.23  -0.14   0.00     0.00   0.00   0.00
    15   1     0.21  -0.07  -0.01    -0.23   0.08   0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.15   0.03  -0.04     0.12   0.03  -0.04    -0.09  -0.05   0.05
    18   1     0.00   0.05   0.02    -0.01   0.04   0.02     0.45   0.12   0.08
    19   1     0.01  -0.01  -0.01     0.01  -0.01  -0.01     0.40   0.15  -0.26
    20   6     0.00  -0.01  -0.01     0.00   0.00  -0.01    -0.10  -0.06   0.03
    21   6    -0.03  -0.01   0.02    -0.03  -0.01   0.01     0.02   0.03  -0.02
    22   1    -0.05  -0.02   0.02    -0.04  -0.02   0.02    -0.01   0.25  -0.16
    23   6     0.01   0.01  -0.01     0.01   0.01  -0.01     0.00  -0.05   0.06
    24   1     0.00   0.02   0.02     0.01   0.01   0.02    -0.15   0.10  -0.22
    25   8    -0.01  -0.03  -0.03    -0.01  -0.03  -0.03     0.00   0.00   0.00
    26   6     0.06   0.00   0.05     0.05   0.00   0.04     0.00  -0.01   0.00
    27   1     0.03   0.02   0.06     0.02   0.01   0.05     0.25   0.40  -0.09
    28   7    -0.01   0.02  -0.04    -0.01   0.02  -0.03     0.00   0.01   0.00
    29   6     0.04   0.06   0.06     0.03   0.05   0.06     0.01   0.01   0.01
    30   8    -0.01  -0.01  -0.01    -0.01  -0.01  -0.01     0.00   0.00   0.00
    31   1    -0.21  -0.11  -0.03    -0.19  -0.10  -0.03     0.00   0.00   0.00
    32   1    -0.02  -0.03   0.01    -0.02  -0.02   0.01     0.08   0.11  -0.26
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.11  -0.05   0.05    -0.10   0.05  -0.04    -0.01   0.00   0.00
    35   1    -0.42   0.23   0.23     0.44  -0.24  -0.24     0.00   0.00   0.00
    36   8    -0.01   0.02   0.03     0.01  -0.02  -0.03     0.00   0.00   0.00
    37   1    -0.19   0.10   0.03     0.20  -0.10  -0.03     0.00   0.00   0.00
    38   1    -0.42  -0.26  -0.22    -0.39  -0.24  -0.20     0.00  -0.02   0.00
    39   1     0.22   0.09   0.02     0.22   0.08   0.02     0.05   0.01  -0.01
    40   1    -0.21  -0.14   0.01    -0.21  -0.13   0.01    -0.02  -0.05   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1464.7734              1484.3299              1485.3759
 Red. masses --      1.2657                 1.2357                 1.2340
 Frc consts  --      1.6000                 1.6041                 1.6042
 IR Inten    --     14.4851                11.0322                11.0454
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.01
     2   6     0.03  -0.03   0.02     0.00   0.00   0.00    -0.01  -0.02   0.02
     3   6    -0.11   0.06  -0.03     0.00   0.00   0.00     0.06  -0.03   0.00
     4   1     0.45  -0.11  -0.09    -0.01   0.00   0.00    -0.26   0.05   0.04
     5   1     0.27  -0.40   0.08     0.00   0.01   0.00    -0.17   0.24   0.02
     6   1     0.41  -0.15   0.24    -0.01   0.00   0.00    -0.28   0.02  -0.11
     7   6     0.00   0.05  -0.06     0.00   0.00   0.00     0.02   0.07  -0.10
     8   1    -0.14  -0.11   0.22    -0.01   0.00   0.01    -0.22  -0.19   0.36
     9   1     0.01  -0.25   0.15     0.00  -0.01   0.01    -0.10  -0.44   0.24
    10   1     0.09  -0.11   0.24     0.00   0.00   0.01     0.09  -0.11   0.46
    11   6     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.03   0.05   0.00     0.00   0.00   0.00    -0.02   0.03   0.00
    15   1     0.05  -0.01   0.02     0.00   0.00   0.00    -0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01   0.00   0.00     0.09  -0.07   0.03     0.00   0.00   0.00
    18   1    -0.02  -0.01   0.00    -0.26  -0.07  -0.03     0.01   0.00   0.00
    19   1    -0.02  -0.01   0.01    -0.28  -0.03   0.12     0.01   0.00   0.00
    20   6     0.01   0.00   0.00     0.06   0.03  -0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.01   0.01  -0.02     0.00   0.00   0.00
    22   1     0.00  -0.01   0.01    -0.11   0.42  -0.24     0.00  -0.01   0.01
    23   6     0.00   0.00   0.00     0.02  -0.07   0.10     0.00   0.00   0.00
    24   1     0.01  -0.01   0.01    -0.23   0.18  -0.35     0.01   0.00   0.01
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.01   0.01   0.02     0.00   0.00   0.00
    27   1    -0.01  -0.02   0.01    -0.17  -0.25  -0.01     0.00   0.01   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.03  -0.02   0.00     0.00   0.00   0.00
    32   1     0.00  -0.01   0.01     0.09   0.11  -0.46     0.00   0.00   0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.11   0.05  -0.05     0.00   0.00   0.00     0.09   0.07  -0.03
    35   1     0.00   0.02   0.00     0.00   0.00   0.00     0.06   0.07   0.05
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.02   0.00
    38   1     0.00   0.00   0.00     0.06  -0.07  -0.05     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00    -0.03  -0.03   0.00     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1531.3712              1532.3897              1534.5286
 Red. masses --      1.0517                 1.0520                 1.9804
 Frc consts  --      1.4531                 1.4555                 2.7476
 IR Inten    --      1.3782                 0.7809               121.1044
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.01   0.01     0.01  -0.03  -0.04
     2   6     0.00   0.00   0.00     0.00   0.00  -0.01    -0.01   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01  -0.03  -0.02     0.00   0.01  -0.01
     4   1     0.00  -0.01   0.00     0.19   0.41   0.30     0.14  -0.01  -0.01
     5   1     0.00   0.00   0.00     0.09  -0.20   0.29    -0.03   0.01   0.18
     6   1     0.00   0.00   0.00    -0.08   0.28  -0.26    -0.12  -0.09   0.04
     7   6     0.00   0.00   0.00     0.02   0.02   0.02     0.01   0.00   0.01
     8   1     0.00   0.00   0.00    -0.17  -0.34  -0.26     0.01  -0.01  -0.07
     9   1     0.00   0.00   0.00    -0.26   0.16  -0.14    -0.09   0.00  -0.02
    10   1     0.00   0.00   0.00     0.18  -0.20   0.12    -0.02   0.03   0.04
    11   6     0.00   0.00   0.00     0.01  -0.02  -0.02    -0.05   0.07   0.06
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    14   1     0.00   0.00   0.00     0.01   0.00   0.00    -0.04  -0.01   0.00
    15   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.02  -0.01  -0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01  -0.05   0.04     0.00   0.00   0.00     0.28  -0.08   0.03
    18   1    -0.18   0.38   0.27    -0.01   0.00   0.00     0.28   0.05   0.02
    19   1     0.05   0.26  -0.25     0.00   0.00   0.00    -0.25   0.19  -0.09
    20   6     0.01  -0.03  -0.02     0.00   0.00   0.00     0.00  -0.02   0.02
    21   6     0.00   0.01  -0.01     0.00   0.00   0.00    -0.02  -0.01   0.00
    22   1     0.26   0.19  -0.17     0.01   0.00   0.00    -0.19  -0.01   0.03
    23   6    -0.02   0.02   0.02     0.00   0.00   0.00     0.02   0.00  -0.01
    24   1     0.19  -0.37  -0.28     0.00   0.00  -0.01     0.03   0.03   0.15
    25   8     0.00   0.01   0.01     0.00   0.00   0.00     0.04   0.05   0.05
    26   6     0.00   0.01   0.01     0.00   0.00   0.00     0.03   0.07   0.09
    27   1    -0.08  -0.18   0.26     0.00   0.00   0.01    -0.07  -0.03  -0.36
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.02
    29   6    -0.01  -0.02  -0.01     0.00   0.00   0.00    -0.10  -0.15  -0.12
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.02   0.01
    31   1     0.03   0.02   0.01     0.00   0.00   0.00     0.25   0.14   0.04
    32   1    -0.20  -0.23   0.14     0.00   0.00   0.00    -0.05  -0.07  -0.07
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00  -0.05   0.04     0.14   0.04  -0.02
    35   1     0.00   0.00   0.00     0.01  -0.02  -0.02    -0.09   0.12   0.11
    36   8     0.00   0.00   0.00     0.00   0.01   0.01     0.02  -0.02  -0.02
    37   1     0.00   0.00   0.00    -0.03   0.02   0.01     0.12  -0.07  -0.02
    38   1    -0.01  -0.03  -0.02     0.00   0.00   0.00    -0.18  -0.26  -0.22
    39   1     0.01   0.00   0.01     0.00   0.00   0.00     0.06   0.04   0.07
    40   1    -0.01   0.01   0.00     0.00   0.00   0.00    -0.11   0.01   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1535.7851              1545.9031              1546.3745
 Red. masses --      1.9216                 1.0942                 1.1057
 Frc consts  --      2.6704                 1.5407                 1.5578
 IR Inten    --    137.3560                 9.2327                10.9429
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.07  -0.09     0.00   0.00   0.00     0.00   0.02   0.02
     2   6    -0.02   0.01   0.00     0.00   0.00   0.00    -0.01   0.01  -0.03
     3   6     0.00   0.02  -0.02     0.00   0.00   0.00     0.02   0.01  -0.03
     4   1     0.29  -0.05  -0.04    -0.01   0.00   0.00     0.31   0.03   0.02
     5   1    -0.07   0.03   0.37     0.00   0.00  -0.01    -0.12   0.07   0.50
     6   1    -0.26  -0.22   0.10     0.01   0.01   0.00    -0.39  -0.20   0.04
     7   6     0.01   0.00   0.01     0.00   0.00   0.00    -0.03   0.00   0.00
     8   1     0.03  -0.01  -0.13     0.00   0.00   0.00    -0.04   0.05   0.30
     9   1    -0.17   0.00  -0.02    -0.01   0.00   0.00     0.45   0.05   0.05
    10   1    -0.06   0.07   0.07     0.00   0.00   0.00     0.10  -0.11  -0.28
    11   6    -0.09   0.14   0.12     0.00   0.00   0.00     0.02  -0.04  -0.04
    12   8     0.01  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.11  -0.01  -0.01     0.00   0.00   0.00     0.01   0.05   0.00
    15   1     0.05  -0.03  -0.06     0.00   0.00   0.00     0.00   0.01   0.04
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.13   0.04  -0.01     0.00  -0.08   0.04     0.00   0.00   0.00
    18   1    -0.13  -0.03  -0.02    -0.33   0.05   0.04     0.00   0.00   0.00
    19   1     0.13  -0.10   0.05     0.39  -0.18   0.02     0.00   0.00   0.00
    20   6     0.00   0.01  -0.01    -0.02   0.00  -0.03     0.00   0.00   0.00
    21   6     0.01   0.00   0.00     0.01   0.01  -0.03     0.00   0.00   0.00
    22   1     0.09   0.00  -0.01    -0.44   0.04   0.05    -0.01   0.00   0.00
    23   6    -0.01   0.00   0.01     0.03   0.00   0.00     0.00   0.00   0.00
    24   1    -0.02  -0.01  -0.07     0.05   0.05   0.29     0.00   0.00   0.01
    25   8    -0.02  -0.03  -0.02     0.01   0.01   0.01     0.00   0.00   0.00
    26   6    -0.01  -0.03  -0.04     0.00   0.02   0.02     0.00   0.00   0.00
    27   1     0.04   0.02   0.17     0.12   0.08   0.50     0.00   0.00   0.01
    28   7     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.04   0.07   0.06    -0.02  -0.04  -0.03     0.00   0.00   0.00
    30   8     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.12  -0.07  -0.02     0.08   0.04   0.01     0.00   0.00   0.00
    32   1     0.03   0.04   0.04    -0.11  -0.13  -0.27     0.00   0.00  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.27   0.09  -0.03     0.00   0.00   0.00    -0.01  -0.08   0.04
    35   1    -0.18   0.24   0.23     0.00   0.00   0.00    -0.03  -0.07  -0.06
    36   8     0.04  -0.05  -0.05     0.00   0.00   0.00    -0.01   0.01   0.01
    37   1     0.24  -0.13  -0.05     0.00   0.00   0.00    -0.08   0.04   0.01
    38   1     0.09   0.12   0.10     0.04  -0.07  -0.05     0.00   0.00   0.00
    39   1    -0.03  -0.02  -0.03     0.00   0.01   0.04     0.00   0.00   0.00
    40   1     0.06   0.00   0.00     0.00   0.04   0.00     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1551.4299              1553.2456              1561.4334
 Red. masses --      1.0461                 1.0450                 1.1942
 Frc consts  --      1.4835                 1.4854                 1.7155
 IR Inten    --     15.1789                16.5989                 7.3083
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.00   0.00     0.00  -0.01  -0.01
     2   6     0.00   0.00   0.00    -0.01  -0.03  -0.01    -0.01   0.00   0.01
     3   6     0.00   0.00   0.00    -0.01  -0.02  -0.01     0.00  -0.01   0.00
     4   1     0.00   0.00   0.00     0.11   0.31   0.22    -0.04   0.05   0.03
     5   1     0.00   0.00   0.00     0.11  -0.19   0.15     0.04  -0.04  -0.06
     6   1     0.00   0.00   0.00    -0.02   0.25  -0.21     0.05   0.07  -0.04
     7   6     0.00   0.00   0.00     0.01  -0.03  -0.02    -0.01   0.00   0.00
     8   1     0.00   0.00   0.00     0.27   0.43   0.13    -0.03  -0.02   0.09
     9   1     0.00   0.00   0.00     0.00  -0.29   0.17     0.12   0.02   0.01
    10   1     0.00   0.00   0.00    -0.34   0.39   0.03     0.05  -0.05  -0.08
    11   6     0.00   0.00   0.00     0.00  -0.01  -0.01    -0.01   0.01   0.01
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00  -0.02   0.00    -0.01   0.01   0.00
    15   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.05   0.03  -0.06     0.00   0.00   0.00     0.18  -0.08   0.02
    18   1    -0.12   0.34   0.24     0.00   0.00   0.00    -0.17  -0.19  -0.13
    19   1     0.02   0.26  -0.24     0.00   0.00   0.00     0.23  -0.28   0.17
    20   6     0.01  -0.02  -0.01     0.00   0.00   0.00     0.00   0.02  -0.02
    21   6     0.01  -0.03  -0.01     0.00   0.00   0.00    -0.05   0.01  -0.02
    22   1     0.05  -0.27   0.17     0.00   0.00   0.00     0.46  -0.07  -0.04
    23   6    -0.01  -0.03  -0.02     0.00   0.00   0.00    -0.03  -0.02   0.01
    24   1    -0.26   0.39   0.10     0.00   0.00   0.00    -0.13   0.05  -0.32
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.02   0.02
    26   6    -0.01   0.01   0.00     0.00   0.00   0.00     0.02   0.03   0.04
    27   1    -0.11  -0.20   0.18     0.00   0.00   0.00     0.16   0.17   0.22
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    29   6     0.00  -0.01  -0.01     0.00   0.00   0.00    -0.04  -0.05  -0.05
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    31   1     0.02   0.01   0.00     0.00   0.00   0.00     0.10   0.05   0.02
    32   1     0.32   0.39   0.04     0.00   0.00   0.00     0.18   0.20   0.29
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.05   0.04  -0.06     0.04   0.02   0.00
    35   1     0.00   0.00   0.00     0.00   0.01   0.01    -0.01   0.02   0.02
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00    -0.02   0.01   0.00     0.02  -0.01   0.00
    38   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.04  -0.10  -0.08
    39   1    -0.01   0.00  -0.01     0.00   0.00   0.00     0.03   0.01   0.00
    40   1     0.00  -0.02   0.00     0.00   0.00   0.00    -0.05  -0.04   0.01
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1562.0334              1710.0641              1710.8771
 Red. masses --      1.2027                 1.0995                 1.1109
 Frc consts  --      1.7289                 1.8944                 1.9159
 IR Inten    --     21.7339               151.0872               121.4572
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.02  -0.04    -0.01  -0.01  -0.01    -0.01  -0.01  -0.01
     2   6    -0.05  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00  -0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.16   0.18   0.13     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.15  -0.16  -0.21     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.21   0.29  -0.17     0.00   0.00   0.00     0.00   0.00   0.00
     7   6    -0.03   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.13  -0.07   0.33     0.02   0.01  -0.03     0.02   0.02  -0.05
     9   1     0.46   0.09   0.03    -0.02   0.00  -0.01    -0.03   0.00  -0.01
    10   1     0.19  -0.19  -0.31    -0.01   0.02   0.01    -0.02   0.02   0.01
    11   6    -0.04   0.05   0.05    -0.01   0.00   0.00    -0.03   0.00  -0.01
    12   8     0.00  -0.01  -0.01     0.01   0.00   0.00     0.02   0.00   0.01
    13   7     0.00   0.00   0.01     0.02  -0.03  -0.02     0.03  -0.04  -0.03
    14   1    -0.05   0.05   0.00    -0.05   0.37   0.00    -0.06   0.58   0.01
    15   1     0.02  -0.01   0.00    -0.17   0.09   0.34    -0.27   0.14   0.52
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.05   0.02  -0.01    -0.01   0.01  -0.01     0.01  -0.01   0.00
    18   1     0.04   0.05   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.06   0.07  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.11   0.02   0.01     0.03   0.00  -0.01    -0.02   0.00   0.00
    23   6     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.03  -0.01   0.08    -0.03   0.02  -0.04     0.02  -0.01   0.02
    25   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00  -0.01  -0.01     0.01  -0.01  -0.01    -0.01   0.01   0.01
    27   1    -0.04  -0.04  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.03  -0.05  -0.03     0.02   0.03   0.02
    29   6     0.01   0.02   0.01     0.03   0.00  -0.01    -0.02   0.00   0.01
    30   8     0.00   0.00   0.00    -0.02   0.00   0.01     0.01   0.00  -0.01
    31   1    -0.03  -0.02   0.00     0.01   0.00   0.00    -0.01   0.00   0.00
    32   1    -0.05  -0.05  -0.07     0.02   0.03   0.01    -0.01  -0.02  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.18   0.08  -0.02     0.01   0.01   0.00     0.01   0.01   0.00
    35   1    -0.04   0.10   0.08     0.02   0.01   0.00     0.03   0.01   0.00
    36   8     0.01  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.10  -0.06  -0.02     0.00   0.00   0.00    -0.01   0.01   0.00
    38   1     0.01   0.03   0.02    -0.02   0.01   0.01     0.01  -0.01   0.00
    39   1    -0.01   0.00   0.00     0.25   0.19   0.51    -0.16  -0.12  -0.33
    40   1     0.02   0.01   0.00     0.07   0.57  -0.05    -0.05  -0.37   0.03
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1769.5505              1787.1020              3112.5563
 Red. masses --      7.9973                 8.8864                 1.0381
 Frc consts  --     14.7544                16.7215                 5.9252
 IR Inten    --   1576.3593               156.1393                28.0413
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.03  -0.05    -0.02  -0.03  -0.05     0.00   0.00   0.00
     2   6    -0.01   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.01   0.00     0.01   0.01   0.00     0.00   0.00   0.00
     5   1     0.00  -0.01   0.02     0.00   0.00   0.02     0.00   0.00   0.00
     6   1    -0.03   0.00  -0.01    -0.03   0.00  -0.01     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.01   0.01   0.00     0.01   0.01   0.00     0.00   0.00   0.00
     9   1    -0.01  -0.02   0.01    -0.01  -0.02   0.01     0.00   0.00   0.00
    10   1    -0.02   0.02   0.00    -0.02   0.02   0.00     0.00   0.00   0.00
    11   6     0.40   0.01   0.22     0.43   0.01   0.23     0.00   0.00   0.00
    12   8    -0.23   0.00  -0.13    -0.26   0.00  -0.14     0.00   0.00   0.00
    13   7     0.01  -0.01   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    14   1    -0.08   0.23   0.00    -0.08   0.19   0.00     0.00   0.00   0.00
    15   1    -0.11   0.06   0.19    -0.10   0.04   0.14     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.06  -0.01   0.02    -0.05   0.01  -0.02    -0.01  -0.08  -0.11
    18   1     0.01  -0.01   0.00    -0.01   0.00   0.00     0.02  -0.08   0.13
    19   1    -0.03   0.00   0.01     0.03   0.00  -0.01    -0.01  -0.05  -0.07
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    21   6    -0.01   0.00   0.00     0.01   0.00   0.00     0.00   0.01   0.01
    22   1    -0.01   0.02  -0.01     0.01  -0.02   0.01     0.10   0.37   0.49
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02  -0.05
    24   1     0.01  -0.01   0.00    -0.01   0.01   0.00    -0.49  -0.33   0.09
    25   8    -0.05  -0.01   0.01     0.06   0.01  -0.01     0.00   0.00   0.00
    26   6    -0.03   0.03   0.05     0.02  -0.03  -0.05     0.00   0.00   0.00
    27   1     0.00   0.00  -0.02     0.00   0.00   0.02    -0.10   0.08   0.01
    28   7     0.01   0.01   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    29   6     0.41  -0.02  -0.22    -0.42   0.02   0.23     0.00   0.00   0.00
    30   8    -0.24   0.01   0.13     0.25  -0.01  -0.13     0.00   0.00   0.00
    31   1     0.27   0.13   0.03    -0.27  -0.13  -0.02     0.00   0.00   0.00
    32   1    -0.02  -0.02   0.01     0.02   0.02   0.00     0.34  -0.27  -0.05
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.06   0.02  -0.02     0.05   0.01  -0.02     0.00   0.00   0.00
    35   1    -0.02  -0.02  -0.03    -0.02  -0.03  -0.04     0.00   0.00   0.00
    36   8    -0.05   0.01  -0.01    -0.06   0.01  -0.01     0.00   0.00   0.00
    37   1     0.26  -0.12  -0.03     0.28  -0.13  -0.03     0.00   0.00   0.00
    38   1    -0.02   0.01   0.02     0.02  -0.02  -0.03     0.00  -0.01   0.01
    39   1    -0.09  -0.07  -0.19     0.08   0.05   0.14     0.00   0.00   0.00
    40   1    -0.09  -0.24   0.02     0.08   0.19  -0.02     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3112.9259              3119.3648              3120.4503
 Red. masses --      1.0382                 1.0694                 1.0581
 Frc consts  --      5.9276                 6.1309                 6.0704
 IR Inten    --     25.3759                20.8599                22.5564
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.01   0.01     0.00   0.00   0.00     0.00  -0.03  -0.04
     3   6    -0.01   0.00  -0.01     0.00   0.00   0.00     0.03  -0.01   0.02
     4   1    -0.01  -0.09   0.13     0.00   0.00   0.00     0.04   0.29  -0.42
     5   1     0.10   0.09   0.01     0.00   0.00   0.00    -0.33  -0.28  -0.04
     6   1     0.01  -0.05  -0.07     0.00   0.00   0.00    -0.04   0.15   0.20
     7   6     0.00   0.02  -0.05     0.00   0.00   0.00     0.00   0.01  -0.01
     8   1     0.48  -0.31   0.07     0.00   0.00   0.00     0.18  -0.11   0.03
     9   1    -0.10   0.36   0.52     0.00   0.00   0.00    -0.02   0.06   0.08
    10   1    -0.34  -0.28  -0.05     0.00   0.00   0.00    -0.12  -0.10  -0.02
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.07   0.50   0.62     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.04   0.21  -0.33     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.03   0.10   0.12     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.02  -0.01   0.02     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.01  -0.04  -0.05     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.01   0.04   0.05     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.18  -0.12   0.03     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.26  -0.21  -0.03     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.12  -0.09  -0.01     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01  -0.09  -0.12     0.00   0.00   0.00    -0.06   0.38   0.51
    35   1     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.01  -0.02     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3122.5398              3123.1944              3159.0715
 Red. masses --      1.0518                 1.0624                 1.0847
 Frc consts  --      6.0422                 6.1058                 6.3778
 IR Inten    --     25.3007                24.2655                 3.9959
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01  -0.04  -0.05     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.03   0.02  -0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.03  -0.25   0.37     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.28   0.23   0.04     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.06  -0.22  -0.29     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.03  -0.01   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.02  -0.06  -0.09     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.03  -0.02   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.05   0.33   0.41     0.00   0.00   0.00     0.01   0.03   0.04
    18   1     0.06  -0.30   0.47     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.07  -0.25  -0.32     0.00   0.00   0.00     0.00  -0.02  -0.02
    20   6     0.03   0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.01  -0.03  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.02  -0.08  -0.11     0.00   0.00   0.00     0.00  -0.01  -0.02
    23   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.02   0.02  -0.01     0.00   0.00   0.00     0.01   0.01   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.05  -0.06
    27   1    -0.35   0.28   0.05     0.00   0.00   0.00    -0.04   0.03   0.01
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00  -0.01    -0.07   0.42   0.57     0.00   0.00   0.00
    35   1     0.00   0.00   0.00    -0.01   0.04  -0.04     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.01   0.04  -0.05     0.00   0.00   0.00    -0.07  -0.64   0.76
    39   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
                    100                    101                    102
                      A                      A                      A
 Frequencies --   3165.3808              3175.7320              3176.9175
 Red. masses --      1.0846                 1.1026                 1.1026
 Frc consts  --      6.4027                 6.5519                 6.5566
 IR Inten    --      4.2412                42.3793                39.7138
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.06  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.05   0.04   0.01     0.00   0.00   0.00     0.03   0.02   0.00
     6   1     0.00  -0.02  -0.02     0.00   0.00   0.00    -0.01   0.03   0.04
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.06   0.04
     8   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.60  -0.38   0.10
     9   1     0.00  -0.01  -0.02     0.00   0.00   0.00     0.09  -0.37  -0.55
    10   1    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.01   0.08   0.10     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.01  -0.02  -0.03     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.09   0.38   0.53     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.06  -0.06  -0.03     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.59   0.40  -0.13     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.02  -0.01   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.07  -0.08  -0.02     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.03   0.04     0.00   0.00   0.00     0.01  -0.08  -0.11
    35   1     0.11  -0.66   0.73     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   3183.5363              3183.7903              3190.4091
 Red. masses --      1.1024                 1.1025                 1.1015
 Frc consts  --      6.5830                 6.5841                 6.6056
 IR Inten    --     35.9212                36.3418                37.4859
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.05  -0.06   0.04     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.03   0.37  -0.55     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.56   0.46   0.09     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00  -0.06  -0.05     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.04   0.03  -0.01     0.01   0.00   0.00
     9   1     0.00   0.00   0.00     0.01  -0.01  -0.02     0.00   0.01   0.01
    10   1     0.00   0.00   0.00    -0.07  -0.06  -0.01     0.02   0.02   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.01   0.01     0.00   0.00   0.00    -0.01  -0.04  -0.06
    18   1     0.05  -0.35   0.55     0.00   0.00   0.00     0.01  -0.05   0.08
    19   1     0.00   0.06   0.05     0.00   0.00   0.00     0.01   0.06   0.07
    20   6    -0.05   0.06  -0.04     0.00   0.00   0.00    -0.01   0.00  -0.01
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.01   0.03   0.04     0.00   0.00   0.00    -0.07  -0.22  -0.30
    23   6     0.01  -0.01   0.00     0.00   0.00   0.00    -0.07   0.05   0.03
    24   1    -0.03  -0.02   0.01     0.00   0.00   0.00     0.19   0.15  -0.03
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.57  -0.45  -0.09     0.00   0.00   0.00     0.05  -0.04  -0.01
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.08   0.06   0.01     0.00   0.00   0.00     0.68  -0.54  -0.07
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.04  -0.05     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00  -0.03   0.03     0.00   0.00   0.00     0.00   0.01  -0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    106                    107                    108
                      A                      A                      A
 Frequencies --   3190.6724              3208.9265              3209.1772
 Red. masses --      1.1016                 1.1011                 1.1011
 Frc consts  --      6.6073                 6.6803                 6.6812
 IR Inten    --     36.3584                31.2433                31.6806
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
     3   6    -0.01   0.00   0.01    -0.01  -0.05  -0.08     0.00   0.00   0.00
     4   1     0.01   0.05  -0.07    -0.02  -0.16   0.21     0.00   0.00   0.00
     5   1     0.05   0.04   0.01     0.27   0.21   0.02     0.00   0.00   0.00
     6   1     0.01  -0.05  -0.07    -0.16   0.52   0.69     0.00   0.00   0.00
     7   6    -0.07  -0.05  -0.03     0.00  -0.01   0.00     0.00   0.00   0.00
     8   1     0.25  -0.18   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.06   0.18   0.26    -0.01   0.03   0.04     0.00   0.00   0.00
    10   1     0.67   0.56   0.08     0.05   0.04   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.07   0.09
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.15   0.22
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.16   0.55   0.67
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.05  -0.08
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    22   1     0.00   0.01   0.01     0.00   0.00   0.00     0.01   0.03   0.04
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    24   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.27   0.21   0.02
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.02   0.02   0.00     0.00   0.00   0.00    -0.05   0.04   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.04   0.05    -0.01   0.07   0.09     0.00   0.00   0.00
    35   1     0.00  -0.01   0.01     0.00  -0.01   0.01     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3600.1812              3606.1595              3674.8742
 Red. masses --      1.0554                 1.0548                 1.0906
 Frc consts  --      8.0597                 8.0816                 8.6774
 IR Inten    --     33.6534                47.8497                37.2793
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00  -0.01   0.00     0.00  -0.06  -0.02    -0.01  -0.01   0.02
    14   1    -0.01  -0.01   0.06    -0.11  -0.06   0.49     0.06   0.02  -0.28
    15   1     0.01   0.08  -0.02     0.14   0.82  -0.18     0.03   0.17  -0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.06   0.01     0.00  -0.01   0.00    -0.02   0.03  -0.07
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    39   1     0.15  -0.81   0.27    -0.02   0.09  -0.03     0.08  -0.42   0.12
    40   1    -0.10   0.00  -0.47     0.01   0.00   0.04     0.15   0.02   0.81
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3677.4959              3874.7288              3875.4398
 Red. masses --      1.0906                 1.0654                 1.0654
 Frc consts  --      8.6901                 9.4238                 9.4272
 IR Inten    --    125.3959               162.7736               365.3178
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.02   0.04  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.17  -0.06   0.79     0.00   0.00   0.00     0.00   0.00   0.00
    15   1    -0.08  -0.45   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00  -0.01  -0.01     0.01  -0.03  -0.05
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7    -0.01   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.05   0.11   0.16    -0.24   0.54   0.78
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.01   0.03   0.05     0.00  -0.01  -0.01
    37   1     0.00   0.00   0.00    -0.24  -0.51  -0.80     0.05   0.10   0.16
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.03  -0.14   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.06   0.01   0.29     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  8 and mass  15.99491
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number 29 and mass  62.92960
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  7 and mass  14.00307
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number 17 and mass  34.96885
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number  1 and mass   1.00783
 Atom    36 has atomic number  8 and mass  15.99491
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Molecular mass:   332.05641 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2472.12726********************
           X            1.00000  -0.00006   0.00012
           Y            0.00006   0.99909   0.04264
           Z           -0.00013  -0.04264   0.99909
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03504     0.00798     0.00758
 Rotational constants (GHZ):           0.73004     0.16619     0.15800
 Zero-point vibrational energy     914670.2 (Joules/Mol)
                                  218.61142 (Kcal/Mol)
 Warning -- explicit consideration of  36 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     31.82    34.41    50.62    74.74    86.75
          (Kelvin)             98.14   110.61   158.76   160.43   173.21
                              220.87   242.95   252.94   293.56   300.08
                              303.04   343.84   346.72   362.60   376.52
                              393.20   394.12   404.35   434.85   525.06
                              527.11   589.84   598.01   670.99   678.39
                              747.01   780.42   798.59   816.31   869.26
                              877.53   899.66   918.92   983.23  1001.60
                             1116.85  1124.47  1226.64  1228.35  1335.58
                             1340.54  1403.82  1405.12  1447.08  1450.37
                             1453.27  1455.51  1588.81  1596.03  1657.15
                             1660.69  1665.62  1681.28  1756.01  1771.11
                             1797.26  1799.71  1817.96  1823.13  1851.30
                             1856.64  1939.58  1940.47  2031.59  2036.72
                             2044.15  2046.75  2069.28  2072.77  2106.97
                             2107.48  2135.62  2137.12  2203.30  2204.76
                             2207.84  2209.65  2224.21  2224.89  2232.16
                             2234.77  2246.55  2247.41  2460.40  2461.57
                             2545.99  2571.24  4478.27  4478.80  4488.06
                             4489.63  4492.63  4493.57  4545.19  4554.27
                             4569.16  4570.87  4580.39  4580.76  4590.28
                             4590.66  4616.92  4617.28  5179.85  5188.45
                             5287.32  5291.09  5574.86  5575.89
 
 Zero-point correction=                           0.348379 (Hartree/Particle)
 Thermal correction to Energy=                    0.370792
 Thermal correction to Enthalpy=                  0.371736
 Thermal correction to Gibbs Free Energy=         0.294213
 Sum of electronic and zero-point Energies=          -2904.752963
 Sum of electronic and thermal Energies=             -2904.730551
 Sum of electronic and thermal Enthalpies=           -2904.729607
 Sum of electronic and thermal Free Energies=        -2904.807130
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  232.675             79.981            163.160
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.295
 Rotational               0.889              2.981             34.083
 Vibrational            230.898             74.020             84.404
 Vibration     1          0.593              1.985              6.435
 Vibration     2          0.593              1.985              6.279
 Vibration     3          0.594              1.982              5.513
 Vibration     4          0.596              1.977              4.742
 Vibration     5          0.597              1.973              4.447
 Vibration     6          0.598              1.969              4.204
 Vibration     7          0.599              1.965              3.969
 Vibration     8          0.606              1.941              3.263
 Vibration     9          0.607              1.940              3.243
 Vibration    10          0.609              1.932              3.094
 Vibration    11          0.619              1.899              2.628
 Vibration    12          0.625              1.881              2.448
 Vibration    13          0.628              1.872              2.373
 Vibration    14          0.640              1.834              2.096
 Vibration    15          0.642              1.828              2.056
 Vibration    16          0.643              1.825              2.038
 Vibration    17          0.657              1.781              1.810
 Vibration    18          0.658              1.778              1.796
 Vibration    19          0.664              1.759              1.716
 Vibration    20          0.669              1.743              1.650
 Vibration    21          0.676              1.723              1.575
 Vibration    22          0.676              1.721              1.571
 Vibration    23          0.681              1.709              1.527
 Vibration    24          0.694              1.669              1.404
 Vibration    25          0.738              1.544              1.101
 Vibration    26          0.739              1.541              1.095
 Vibration    27          0.774              1.449              0.927
 Vibration    28          0.779              1.436              0.907
 Vibration    29          0.824              1.325              0.748
 Vibration    30          0.828              1.313              0.733
 Vibration    31          0.874              1.207              0.612
 Vibration    32          0.898              1.156              0.560
 Vibration    33          0.910              1.129              0.534
 Vibration    34          0.923              1.102              0.509
 Vibration    35          0.963              1.023              0.443
 Vibration    36          0.969              1.011              0.433
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.469484-135       -135.328379       -311.605108
 Total V=0       0.821701D+25         24.914714         57.368249
 Vib (Bot)       0.157453-150       -150.802848       -347.236390
 Vib (Bot)    1  0.936563D+01          0.971537          2.237046
 Vib (Bot)    2  0.866004D+01          0.937520          2.158719
 Vib (Bot)    3  0.588303D+01          0.769601          1.772071
 Vib (Bot)    4  0.397855D+01          0.599724          1.380916
 Vib (Bot)    5  0.342469D+01          0.534621          1.231010
 Vib (Bot)    6  0.302439D+01          0.480638          1.106710
 Vib (Bot)    7  0.268005D+01          0.428142          0.985835
 Vib (Bot)    8  0.185602D+01          0.268584          0.618437
 Vib (Bot)    9  0.183619D+01          0.263918          0.607695
 Vib (Bot)   10  0.169736D+01          0.229773          0.529072
 Vib (Bot)   11  0.131948D+01          0.120404          0.277241
 Vib (Bot)   12  0.119389D+01          0.076965          0.177219
 Vib (Bot)   13  0.114413D+01          0.058475          0.134644
 Vib (Bot)   14  0.975744D+00         -0.010664         -0.024555
 Vib (Bot)   15  0.952831D+00         -0.020984         -0.048318
 Vib (Bot)   16  0.942760D+00         -0.025599         -0.058944
 Vib (Bot)   17  0.820879D+00         -0.085721         -0.197380
 Vib (Bot)   18  0.813306D+00         -0.089746         -0.206648
 Vib (Bot)   19  0.773693D+00         -0.111432         -0.256581
 Vib (Bot)   20  0.741589D+00         -0.129837         -0.298961
 Vib (Bot)   21  0.705981D+00         -0.151207         -0.348167
 Vib (Bot)   22  0.704109D+00         -0.152360         -0.350822
 Vib (Bot)   23  0.683739D+00         -0.165110         -0.380179
 Vib (Bot)   24  0.628437D+00         -0.201738         -0.464520
 Vib (Bot)   25  0.500597D+00         -0.300512         -0.691954
 Vib (Bot)   26  0.498169D+00         -0.302623         -0.696816
 Vib (Bot)   27  0.431571D+00         -0.364947         -0.840323
 Vib (Bot)   28  0.423863D+00         -0.372775         -0.858346
 Vib (Bot)   29  0.362786D+00         -0.440350         -1.013943
 Vib (Bot)   30  0.357285D+00         -0.446985         -1.029222
 Vib (Bot)   31  0.311118D+00         -0.507075         -1.167584
 Vib (Bot)   32  0.291420D+00         -0.535481         -1.232990
 Vib (Bot)   33  0.281366D+00         -0.550728         -1.268098
 Vib (Bot)   34  0.271971D+00         -0.565477         -1.302060
 Vib (Bot)   35  0.246092D+00         -0.608902         -1.402048
 Vib (Bot)   36  0.242319D+00         -0.615612         -1.417500
 Vib (V=0)       0.275578D+10          9.440245         21.736967
 Vib (V=0)    1  0.987897D+01          0.994711          2.290408
 Vib (V=0)    2  0.917446D+01          0.962581          2.216424
 Vib (V=0)    3  0.640424D+01          0.806467          1.856960
 Vib (V=0)    4  0.450984D+01          0.654161          1.506262
 Vib (V=0)    5  0.396099D+01          0.597804          1.376495
 Vib (V=0)    6  0.356544D+01          0.552114          1.271288
 Vib (V=0)    7  0.322629D+01          0.508703          1.171333
 Vib (V=0)    8  0.242219D+01          0.384209          0.884673
 Vib (V=0)    9  0.240305D+01          0.380763          0.876740
 Vib (V=0)   10  0.226947D+01          0.355924          0.819546
 Vib (V=0)   11  0.191104D+01          0.281270          0.647648
 Vib (V=0)   12  0.179436D+01          0.253911          0.584651
 Vib (V=0)   13  0.174861D+01          0.242694          0.558823
 Vib (V=0)   14  0.159639D+01          0.203140          0.467746
 Vib (V=0)   15  0.157605D+01          0.197570          0.454923
 Vib (V=0)   16  0.156714D+01          0.195109          0.449255
 Vib (V=0)   17  0.146117D+01          0.164700          0.379235
 Vib (V=0)   18  0.145471D+01          0.162776          0.374805
 Vib (V=0)   19  0.142119D+01          0.152654          0.351498
 Vib (V=0)   20  0.139440D+01          0.144388          0.332465
 Vib (V=0)   21  0.136511D+01          0.135166          0.311232
 Vib (V=0)   22  0.136358D+01          0.134680          0.310113
 Vib (V=0)   23  0.134705D+01          0.129385          0.297919
 Vib (V=0)   24  0.130308D+01          0.114970          0.264729
 Vib (V=0)   25  0.120753D+01          0.081898          0.188576
 Vib (V=0)   26  0.120581D+01          0.081280          0.187154
 Vib (V=0)   27  0.116050D+01          0.064643          0.148847
 Vib (V=0)   28  0.115548D+01          0.062764          0.144520
 Vib (V=0)   29  0.111775D+01          0.048344          0.111317
 Vib (V=0)   30  0.111453D+01          0.047093          0.108437
 Vib (V=0)   31  0.108889D+01          0.036985          0.085161
 Vib (V=0)   32  0.107873D+01          0.032912          0.075782
 Vib (V=0)   33  0.107373D+01          0.030895          0.071139
 Vib (V=0)   34  0.106918D+01          0.029052          0.066894
 Vib (V=0)   35  0.105728D+01          0.024190          0.055700
 Vib (V=0)   36  0.105562D+01          0.023509          0.054132
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.237833D+09          8.376273         19.287081
 Rotational      0.626854D+07          6.797166         15.651054
 
                                                         Val_RS_Cis_Neu_CuCl
                                                             IR Spectrum
 
     33    33 333333333333333333         11111111111111111111111111111111111111111111                                                
     88    66 662211111111111111         7777555555555544444444443322222222111111000099998877666666555544443332222222222111111       
     77    77 000099887765222111         87116655443333886643221144986654326555001100773255879832106541761166087765431007652117665322
     55    75 609910447659330933         70102131666521545418316298077419109842942086762843266395047529266065214322191946940207802542
 
     XX    XX XXXXXXXXXXXXXXXXXX         XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX    X                             XXXX      XX                X      X X X          X X   X                                   
     X                                    X                                 X              X X                                       
     X                                    X                                                  X                                       
     X                                    X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000697   -0.000002479   -0.000002131
      2        6           0.000000545   -0.000003756    0.000001182
      3        6           0.000000153   -0.000004600   -0.000002065
      4        1          -0.000000164   -0.000007364   -0.000004090
      5        1           0.000000226   -0.000005323    0.000000221
      6        1          -0.000000456   -0.000001738   -0.000003864
      7        6           0.000000388    0.000000422    0.000003467
      8        1           0.000001461    0.000000908    0.000005414
      9        1          -0.000000137    0.000003101    0.000001863
     10        1           0.000000730   -0.000000323    0.000005885
     11        6           0.000000446    0.000001000   -0.000003460
     12        8          -0.000000764    0.000004211   -0.000005845
     13        7          -0.000000210   -0.000005025    0.000000281
     14        1           0.000000309   -0.000005992    0.000000832
     15        1           0.000000596   -0.000002620    0.000004662
     16       29          -0.000000552   -0.000000265    0.000002370
     17        1           0.000000789   -0.000003001    0.000003948
     18        1          -0.000000053   -0.000003000   -0.000002598
     19        1          -0.000000478    0.000002769   -0.000002687
     20        6          -0.000000101   -0.000000015   -0.000000719
     21        6           0.000000200    0.000000028    0.000001884
     22        1           0.000000274    0.000006933    0.000002813
     23        6           0.000000748    0.000004205    0.000004432
     24        1           0.000001142    0.000003641    0.000006278
     25        8          -0.000000765    0.000005694   -0.000005853
     26        6          -0.000000015   -0.000000612   -0.000001191
     27        1           0.000000157   -0.000000198    0.000001647
     28        7          -0.000000074   -0.000001758    0.000000974
     29        6          -0.000001857    0.000003016   -0.000002467
     30        8          -0.000001246    0.000006174   -0.000003656
     31        1          -0.000001367    0.000007838   -0.000007361
     32        1           0.000000798    0.000004184    0.000007099
     33       17          -0.000000037    0.000005799    0.000005728
     34        1           0.000000616   -0.000006074    0.000002896
     35        1          -0.000000391   -0.000005039   -0.000003706
     36        8          -0.000000940    0.000002526   -0.000006764
     37        1          -0.000001259    0.000005211   -0.000008186
     38        1          -0.000000082   -0.000002391   -0.000003838
     39        1           0.000000698   -0.000001136    0.000004874
     40        1          -0.000000024   -0.000004951    0.000001730
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000008186 RMS     0.000003343
 Red2BG is reusing G-inverse.
 Leave Link  716 at Fri Jul 23 04:48:01 2021, MaxMem=  4294967296 cpu:        13.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0323\Freq\UBHandHLYP\6-311++G(d,p)\C10H22Cl1Cu1N2O4(1
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 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Val_RS_Cis_Ne
 u_CuCl\\1,2\C,2.806134459,-0.3880181049,0.8883661508\C,4.0833786231,0.
 4799871941,0.8863134727\C,5.3588914874,-0.3371853486,1.0567791216\H,5.
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 Boundary, n.  In political geography, an imaginary
 line between two nations, separating the imaginary
 rights of one from the imaginary rights of another.
                               -- Ambrose Bierce
 Job cpu time:      21 days 10 hours 43 minutes 37.3 seconds.
 File lengths (MBytes):  RWF=   3005 Int=      0 D2E=      0 Chk=     53 Scr=      2
 Normal termination of Gaussian 09 at Fri Jul 23 04:48:01 2021.
